ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C18H17ClN2O6S3 — CID 40892590

IUPACethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H17ClN2O6S3/c1-3-26-15(22)10-21-12-6-5-11(17(23)27-4-2)9-13(12)28-18(21)20-30(24,25)16-8-7-14(19)29-16/h5-9H,3-4,10H2,1-2H3
InChIKeyYVCFQXBRTFSGFV-UHFFFAOYSA-N
MW489.00 g/mol
LogP3.45
Rot. Bonds7

About ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 40892590) has the molecular formula C18H17ClN2O6S3 and a molecular weight of 489.00 g/mol. Its IUPAC name is ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID40892590
Molecular FormulaC18H17ClN2O6S3
Molecular Weight489.00 g/mol
Exact Mass487.99
IUPAC Nameethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H17ClN2O6S3/c1-3-26-15(22)10-21-12-6-5-11(17(23)27-4-2)9-13(12)28-18(21)20-30(24,25)16-8-7-14(19)29-16/h5-9H,3-4,10H2,1-2H3
InChIKeyYVCFQXBRTFSGFV-UHFFFAOYSA-N
XLogP3.45
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2Z)-6-chloro-2-(5-chlorothiophen-2-yl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938320
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16938321
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 16938325
ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892596
methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892583
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 40892590) is ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is YVCFQXBRTFSGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S3/c1-3-26-15(22)10-21-12-6-5-11(17(23)27-4-2)9-13(12)28-18(21)20-30(24,25)16-8-7-14(19)29-16/h5-9H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 489.00 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40892590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).