1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide

C23H26ClN3O5S2 — CID 16924773

IUPAC1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)n2CCOC
InChIInChI=1S/C23H26ClN3O5S2/c1-3-32-17-8-11-19-21(15-17)33-23(26(19)13-14-31-2)25-22(28)20-5-4-12-27(20)34(29,30)18-9-6-16(24)7-10-18/h6-11,15,20H,3-5,12-14H2,1-2H3/b25-23-
InChIKeyZGRSKJSAWBQSPI-BZZOAKBMSA-N
MW524.06 g/mol
LogP3.68
Rot. Bonds8

About 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide (PubChem CID 16924773) has the molecular formula C23H26ClN3O5S2 and a molecular weight of 524.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
PubChem CID16924773
Molecular FormulaC23H26ClN3O5S2
Molecular Weight524.06 g/mol
Exact Mass523.10
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)n2CCOC
InChIInChI=1S/C23H26ClN3O5S2/c1-3-32-17-8-11-19-21(15-17)33-23(26(19)13-14-31-2)25-22(28)20-5-4-12-27(20)34(29,30)18-9-6-16(24)7-10-18/h6-11,15,20H,3-5,12-14H2,1-2H3/b25-23-
InChIKeyZGRSKJSAWBQSPI-BZZOAKBMSA-N
XLogP3.68
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924697
1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924783
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924865
N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3267270
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41087581
methyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924220
1-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861910
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924819
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924219
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924782
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3409055

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide (CID 16924773) is 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide is CCOc1ccc2c(c1)s/c(=N\C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)n2CCOC.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The InChIKey is ZGRSKJSAWBQSPI-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26ClN3O5S2/c1-3-32-17-8-11-19-21(15-17)33-23(26(19)13-14-31-2)25-22(28)20-5-4-12-27(20)34(29,30)18-9-6-16(24)7-10-18/h6-11,15,20H,3-5,12-14H2,1-2H3/b25-23-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide has a molecular weight of 524.06 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).