(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride

C12H9ClN2O2S — CID 94077557

IUPAC(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1
InChIInChI=1S/C12H9ClN2O2S/c13-11(17)7-5-10(16)15(6-7)12-14-8-3-1-2-4-9(8)18-12/h1-4,7H,5-6H2/t7-/m0/s1
InChIKeyCEPAQZLTMBUVCQ-ZETCQYMHSA-N
MW280.74 g/mol
LogP2.41
Rot. Bonds2

About (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride

(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94077557) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94077557
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1
InChIInChI=1S/C12H9ClN2O2S/c13-11(17)7-5-10(16)15(6-7)12-14-8-3-1-2-4-9(8)18-12/h1-4,7H,5-6H2/t7-/m0/s1
InChIKeyCEPAQZLTMBUVCQ-ZETCQYMHSA-N
XLogP2.41
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077556
4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 154822246
(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077666
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
1-(1,3-benzothiazol-2-yl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 155497755
1-(1,3-benzothiazol-2-yl)-N-[1-(methoxymethyl)cyclopentyl]-5-oxopyrrolidine-3-carboxamide
CID 155508924
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879965
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
1-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 155502490
1-(1,3-benzothiazol-2-yl)-4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)pyrrolidin-2-one
CID 154820263
1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692019
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94068394

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride (CID 94077557) is (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride is O=C(Cl)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1.
What is the InChIKey of (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is CEPAQZLTMBUVCQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-11(17)7-5-10(16)15(6-7)12-14-8-3-1-2-4-9(8)18-12/h1-4,7H,5-6H2/t7-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride?
(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 280.74 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94077557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).