1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C19H16ClN3O4S2 — CID 42655700

IUPAC1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)sc2c1
InChIInChI=1S/C19H16ClN3O4S2/c1-29(26,27)14-5-6-15-16(9-14)28-19(21-15)22-18(25)11-7-17(24)23(10-11)13-4-2-3-12(20)8-13/h2-6,8-9,11H,7,10H2,1H3,(H,21,22,25)
InChIKeyJFMOEMSNEASYBT-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.34
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42655700) has the molecular formula C19H16ClN3O4S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42655700
Molecular FormulaC19H16ClN3O4S2
Molecular Weight449.94 g/mol
Exact Mass449.03
IUPAC Name1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)sc2c1
InChIInChI=1S/C19H16ClN3O4S2/c1-29(26,27)14-5-6-15-16(9-14)28-19(21-15)22-18(25)11-7-17(24)23(10-11)13-4-2-3-12(20)8-13/h2-6,8-9,11H,7,10H2,1H3,(H,21,22,25)
InChIKeyJFMOEMSNEASYBT-UHFFFAOYSA-N
XLogP3.34
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40932407
(3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 51869312
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792417
1-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24686356
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
(3S)-1-(3-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 35338103
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592
(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
1-[(2-methoxyphenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42653679
N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 45490957
1-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310627
(3R)-1-(3-chlorophenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2236459

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 42655700) is 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)sc2c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JFMOEMSNEASYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S2/c1-29(26,27)14-5-6-15-16(9-14)28-19(21-15)22-18(25)11-7-17(24)23(10-11)13-4-2-3-12(20)8-13/h2-6,8-9,11H,7,10H2,1H3,(H,21,22,25).
What are the key properties of 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42655700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).