(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C20H18ClN3O2S — CID 8840432

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc2sc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)nc12
InChIInChI=1S/C20H18ClN3O2S/c1-12-5-4-8-16-18(12)22-20(27-16)23-19(26)14-9-17(25)24(11-14)10-13-6-2-3-7-15(13)21/h2-8,14H,9-11H2,1H3,(H,22,23,26)/t14-/m0/s1
InChIKeyYWCLVJAGAGZHGK-AWEZNQCLSA-N
MW399.90 g/mol
LogP4.25
Rot. Bonds4

About (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 8840432) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID8840432
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc2sc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)nc12
InChIInChI=1S/C20H18ClN3O2S/c1-12-5-4-8-16-18(12)22-20(27-16)23-19(26)14-9-17(25)24(11-14)10-13-6-2-3-7-15(13)21/h2-8,14H,9-11H2,1H3,(H,22,23,26)/t14-/m0/s1
InChIKeyYWCLVJAGAGZHGK-AWEZNQCLSA-N
XLogP4.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2-chlorophenyl)methyl]-N-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8761573
(3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9399841
1-[(2-chlorophenyl)methyl]-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 42651590
1-[(2-chlorophenyl)methyl]-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 45492463
(3S)-N-(5-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 8502335
(3R)-1-(2-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 8570889
N-(4-acetamidophenyl)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78756753
(3R)-N-(4-acetamidophenyl)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 8701516
1-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78758974
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 7598552
(3R)-1-[(2-chlorophenyl)methyl]-N-(4-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8865073

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 8840432) is (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc2sc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)nc12.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YWCLVJAGAGZHGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-12-5-4-8-16-18(12)22-20(27-16)23-19(26)14-9-17(25)24(11-14)10-13-6-2-3-7-15(13)21/h2-8,14H,9-11H2,1H3,(H,22,23,26)/t14-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 8840432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).