(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride

C18H13ClN2O2S — CID 94077666

IUPAC(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@@H]1CC(=O)N(c2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C18H13ClN2O2S/c19-17(23)12-9-16(22)21(10-12)13-7-5-11(6-8-13)18-20-14-3-1-2-4-15(14)24-18/h1-8,12H,9-10H2/t12-/m1/s1
InChIKeyCQEKBGFDZTTXBU-GFCCVEGCSA-N
MW356.83 g/mol
LogP4.08
Rot. Bonds3

About (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride

(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94077666) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94077666
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC Name(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@@H]1CC(=O)N(c2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C18H13ClN2O2S/c19-17(23)12-9-16(22)21(10-12)13-7-5-11(6-8-13)18-20-14-3-1-2-4-15(14)24-18/h1-8,12H,9-10H2/t12-/m1/s1
InChIKeyCQEKBGFDZTTXBU-GFCCVEGCSA-N
XLogP4.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.08
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-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94068394
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879965
(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077557
(3R)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077556
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-carbonyl chloride
CID 50873745
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989
(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
1-(4-acetamidophenyl)-N-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17119982
(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 98128605
(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068376
(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 31405037

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 94077666) is (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride is O=C(Cl)[C@@H]1CC(=O)N(c2ccc(-c3nc4ccccc4s3)cc2)C1.
What is the InChIKey of (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is CQEKBGFDZTTXBU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c19-17(23)12-9-16(22)21(10-12)13-7-5-11(6-8-13)18-20-14-3-1-2-4-15(14)24-18/h1-8,12H,9-10H2/t12-/m1/s1.
What are the key properties of (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 356.83 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94077666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).