(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

C16H21N3O4S2 — CID 51939881

IUPAC(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H21N3O4S2/c20-14-7-10(8-19(14)11-5-6-25(22,23)9-11)15(21)18-16-17-12-3-1-2-4-13(12)24-16/h10-11H,1-9H2,(H,17,18,21)/t10-,11+/m0/s1
InChIKeyMOFLENDXMNPXCD-WDEREUQCSA-N
MW383.50 g/mol
LogP1.00
Rot. Bonds3

About (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 51939881) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID51939881
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H21N3O4S2/c20-14-7-10(8-19(14)11-5-6-25(22,23)9-11)15(21)18-16-17-12-3-1-2-4-13(12)24-16/h10-11H,1-9H2,(H,17,18,21)/t10-,11+/m0/s1
InChIKeyMOFLENDXMNPXCD-WDEREUQCSA-N
XLogP1.00
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17120918
1-(2-chlorophenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 112760934
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
1-butyl-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17082637
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
1-(2-fluorophenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 42891468
1-cyclohexyl-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 110211919
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 51939886
(3R)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 33039214
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
1-cyclobutyl-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 110687491
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 9365397

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (CID 51939881) is (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1nc2c(s1)CCCC2)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is MOFLENDXMNPXCD-WDEREUQCSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c20-14-7-10(8-19(14)11-5-6-25(22,23)9-11)15(21)18-16-17-12-3-1-2-4-13(12)24-16/h10-11H,1-9H2,(H,17,18,21)/t10-,11+/m0/s1.
What are the key properties of (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51939881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).