1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

C21H23N3O4S3 — CID 16827857

IUPAC1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)/N=c2\sc3cc(SC)ccc3n2C)cc1
InChIInChI=1S/C21H23N3O4S3/c1-23-17-11-8-15(29-3)13-19(17)30-21(23)22-20(25)18-5-4-12-24(18)31(26,27)16-9-6-14(28-2)7-10-16/h6-11,13,18H,4-5,12H2,1-3H3/b22-21-
InChIKeyWXSZTNZTDPSAIA-DQRAZIAOSA-N
MW477.63 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 16827857) has the molecular formula C21H23N3O4S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
PubChem CID16827857
Molecular FormulaC21H23N3O4S3
Molecular Weight477.63 g/mol
Exact Mass477.09
IUPAC Name1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)/N=c2\sc3cc(SC)ccc3n2C)cc1
InChIInChI=1S/C21H23N3O4S3/c1-23-17-11-8-15(29-3)13-19(17)30-21(23)22-20(25)18-5-4-12-24(18)31(26,27)16-9-6-14(28-2)7-10-16/h6-11,13,18H,4-5,12H2,1-3H3/b22-21-
InChIKeyWXSZTNZTDPSAIA-DQRAZIAOSA-N
XLogP3.25
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924697
methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16924564
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863046
ethyl 3-methyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924178
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924658
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661
methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924614
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924292
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934498
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924660
1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924773

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (CID 16827857) is 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCC2C(=O)/N=c2\sc3cc(SC)ccc3n2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The InChIKey is WXSZTNZTDPSAIA-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O4S3/c1-23-17-11-8-15(29-3)13-19(17)30-21(23)22-20(25)18-5-4-12-24(18)31(26,27)16-9-6-14(28-2)7-10-16/h6-11,13,18H,4-5,12H2,1-3H3/b22-21-.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).