(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

C13H14N2O4S2 — CID 122103834

IUPAC(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc3ncsc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C13H14N2O4S2/c1-8-5-15(6-10(8)13(16)17)21(18,19)9-2-3-11-12(4-9)20-7-14-11/h2-4,7-8,10H,5-6H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyOUAMFOUMKAFEGZ-PSASIEDQSA-N
MW326.40 g/mol
LogP1.64
Rot. Bonds3

About (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103834) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103834
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc3ncsc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C13H14N2O4S2/c1-8-5-15(6-10(8)13(16)17)21(18,19)9-2-3-11-12(4-9)20-7-14-11/h2-4,7-8,10H,5-6H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyOUAMFOUMKAFEGZ-PSASIEDQSA-N
XLogP1.64
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide
CID 16813997
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide
CID 41208043
1-(1,3-benzothiazol-6-ylsulfonyl)-3,3-dimethylpiperidin-4-amine
CID 120778982
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236770
(3S,4S)-4-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122104095
(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103977
N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16831300
(3S,4S)-1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103880
(3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122104031
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
CID 89236543
(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103777

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122103834) is (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)c2ccc3ncsc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OUAMFOUMKAFEGZ-PSASIEDQSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-8-5-15(6-10(8)13(16)17)21(18,19)9-2-3-11-12(4-9)20-7-14-11/h2-4,7-8,10H,5-6H2,1H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).