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

C19H16N2O3S — CID 94068392

IUPAC(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C19H16N2O3S/c22-17-9-14(19(23)24)11-21(17)10-12-5-7-13(8-6-12)18-20-15-3-1-2-4-16(15)25-18/h1-8,14H,9-11H2,(H,23,24)/t14-/m1/s1
InChIKeyBTBPNMXVAKZKSD-CQSZACIVSA-N
MW352.42 g/mol
LogP3.40
Rot. Bonds4

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

(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94068392) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94068392
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C19H16N2O3S/c22-17-9-14(19(23)24)11-21(17)10-12-5-7-13(8-6-12)18-20-15-3-1-2-4-16(15)25-18/h1-8,14H,9-11H2,(H,23,24)/t14-/m1/s1
InChIKeyBTBPNMXVAKZKSD-CQSZACIVSA-N
XLogP3.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94068394
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077666
(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 8849590
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 3536846
(3S)-5-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95123541
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 52895344
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
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-carboxylic acid?
The IUPAC name of (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 94068392) is (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[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-carboxylic acid?
The InChIKey is BTBPNMXVAKZKSD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H16N2O3S/c22-17-9-14(19(23)24)11-21(17)10-12-5-7-13(8-6-12)18-20-15-3-1-2-4-16(15)25-18/h1-8,14H,9-11H2,(H,23,24)/t14-/m1/s1.
What are the key properties of (3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 352.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 94068392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).