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

C19H15ClN2O2S — CID 94068394

IUPAC(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@@H]1CC(=O)N(Cc2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C19H15ClN2O2S/c20-18(24)14-9-17(23)22(11-14)10-12-5-7-13(8-6-12)19-21-15-3-1-2-4-16(15)25-19/h1-8,14H,9-11H2/t14-/m1/s1
InChIKeyVCAJFXSQCHNEJS-CQSZACIVSA-N
MW370.86 g/mol
LogP4.08
Rot. Bonds4

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

(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94068394) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94068394
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@@H]1CC(=O)N(Cc2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C19H15ClN2O2S/c20-18(24)14-9-17(23)22(11-14)10-12-5-7-13(8-6-12)19-21-15-3-1-2-4-16(15)25-19/h1-8,14H,9-11H2/t14-/m1/s1
InChIKeyVCAJFXSQCHNEJS-CQSZACIVSA-N
XLogP4.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
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-carboxylic acid
CID 94068392
(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077666
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
(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
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 3536846
(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 8849590
(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 52895344
(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 97286304
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97210504
(3R)-N-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 8882067
4-methyl-N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 41273695

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 94068394) is (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride is O=C(Cl)[C@@H]1CC(=O)N(Cc2ccc(-c3nc4ccccc4s3)cc2)C1.
What is the InChIKey of (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is VCAJFXSQCHNEJS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c20-18(24)14-9-17(23)22(11-14)10-12-5-7-13(8-6-12)19-21-15-3-1-2-4-16(15)25-19/h1-8,14H,9-11H2/t14-/m1/s1.
What are the key properties of (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride?
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 370.86 g/mol, XLogP of 4.08, 4 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]methyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94068394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).