S26

ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate

Created:2016-12-22
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count1
Bond Count43
Aromatic Bond Count15
2D diagram of S26

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Chemical Component Summary

Nameethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate
SynonymsPS267
Systematic Name (OpenEye OEToolkits)ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate
FormulaC18 H13 Cl N2 O4 S2
Molecular Weight420.89
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCOC(=O)C1=C(O)C(=O)N([CH]1c2sccc2)c3sc4cc(Cl)ccc4n3
SMILESOpenEye OEToolkits2.0.6CCOC(=O)C1=C(C(=O)N(C1c2cccs2)c3nc4ccc(cc4s3)Cl)O
Canonical SMILESCACTVS3.385 CCOC(=O)C1=C(O)C(=O)N([C@@H]1c2sccc2)c3sc4cc(Cl)ccc4n3
Canonical SMILESOpenEye OEToolkits2.0.6 CCOC(=O)C1=C(C(=O)N([C@@H]1c2cccs2)c3nc4ccc(cc4s3)Cl)O
InChIInChI1.03 InChI=1S/C18H13ClN2O4S2/c1-2-25-17(24)13-14(11-4-3-7-26-11)21(16(23)15(13)22)18-20-10-6-5-9(19)8-12(10)27-18/h3-8,14,22H,2H2,1H3/t14-/m1/s1
InChIKeyInChI1.03 PKERYICWLBJVFG-CQSZACIVSA-N

Related Resource References

Resource NameReference
PubChem 137349978