(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide

C17H19N3O4S2 — CID 51939886

IUPAC(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)cc2s1
InChIInChI=1S/C17H19N3O4S2/c1-10-18-14-3-2-12(7-15(14)25-10)19-17(22)11-6-16(21)20(8-11)13-4-5-26(23,24)9-13/h2-3,7,11,13H,4-6,8-9H2,1H3,(H,19,22)/t11-,13+/m1/s1
InChIKeyFYVBHVWWQDJKLA-YPMHNXCESA-N
MW393.49 g/mol
LogP1.58
Rot. Bonds3

About (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51939886) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID51939886
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)cc2s1
InChIInChI=1S/C17H19N3O4S2/c1-10-18-14-3-2-12(7-15(14)25-10)19-17(22)11-6-16(21)20(8-11)13-4-5-26(23,24)9-13/h2-3,7,11,13H,4-6,8-9H2,1H3,(H,19,22)/t11-,13+/m1/s1
InChIKeyFYVBHVWWQDJKLA-YPMHNXCESA-N
XLogP1.58
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-cyclopentyl-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8569707
1-cyclopropyl-5-oxo-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 71884515
N-(3-acetylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184838
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17081409
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184794
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184836
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 129370179
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 51533322
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363
1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide
CID 42932681

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 51939886) is (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nc2ccc(NC(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)cc2s1.
What is the InChIKey of (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FYVBHVWWQDJKLA-YPMHNXCESA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-10-18-14-3-2-12(7-15(14)25-10)19-17(22)11-6-16(21)20(8-11)13-4-5-26(23,24)9-13/h2-3,7,11,13H,4-6,8-9H2,1H3,(H,19,22)/t11-,13+/m1/s1.
What are the key properties of (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51939886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).