1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C17H16ClN3O3S4 — CID 16830983

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCSc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2c1
InChIInChI=1S/C17H16ClN3O3S4/c1-25-10-4-5-11-13(9-10)26-17(19-11)20-16(22)12-3-2-8-21(12)28(23,24)15-7-6-14(18)27-15/h4-7,9,12H,2-3,8H2,1H3,(H,19,20,22)
InChIKeyDPOROVNWQFFKPI-UHFFFAOYSA-N
MW474.05 g/mol
LogP4.52
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 16830983) has the molecular formula C17H16ClN3O3S4 and a molecular weight of 474.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID16830983
Molecular FormulaC17H16ClN3O3S4
Molecular Weight474.05 g/mol
Exact Mass472.98
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCSc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2c1
InChIInChI=1S/C17H16ClN3O3S4/c1-25-10-4-5-11-13(9-10)26-17(19-11)20-16(22)12-3-2-8-21(12)28(23,24)15-7-6-14(18)27-15/h4-7,9,12H,2-3,8H2,1H3,(H,19,20,22)
InChIKeyDPOROVNWQFFKPI-UHFFFAOYSA-N
XLogP4.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 41398144
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 16830844
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 16826725
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 25493284
1-(5-bromothiophen-2-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24627526
1-(5-chlorothiophen-2-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)piperidine-2-carboxamide
CID 16826658
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 16830853
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 16850597
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 16830859
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16828646
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 41398055
1-(5-chlorothiophen-2-yl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-2-carboxamide
CID 43974112

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 16830983) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is CSc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is DPOROVNWQFFKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S4/c1-25-10-4-5-11-13(9-10)26-17(19-11)20-16(22)12-3-2-8-21(12)28(23,24)15-7-6-14(18)27-15/h4-7,9,12H,2-3,8H2,1H3,(H,19,20,22).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 474.05 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16830983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).