(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid

C19H16N2O3S — CID 94068376

IUPAC(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3ccccc3s2)cccc1N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C19H16N2O3S/c1-11-13(18-20-14-6-2-3-8-16(14)25-18)5-4-7-15(11)21-10-12(19(23)24)9-17(21)22/h2-8,12H,9-10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyTXQQZQSOCXVNGR-LBPRGKRZSA-N
MW352.42 g/mol
LogP3.71
Rot. Bonds3

About (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94068376) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94068376
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3ccccc3s2)cccc1N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C19H16N2O3S/c1-11-13(18-20-14-6-2-3-8-16(14)25-18)5-4-7-15(11)21-10-12(19(23)24)9-17(21)22/h2-8,12H,9-10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyTXQQZQSOCXVNGR-LBPRGKRZSA-N
XLogP3.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068380
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879965
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143
(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
(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-(2-pyrrol-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 168691890
(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
N-(1H-benzimidazol-2-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4794813

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 94068376) is (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1c(-c2nc3ccccc3s2)cccc1N1C[C@@H](C(=O)O)CC1=O.
What is the InChIKey of (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is TXQQZQSOCXVNGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-11-13(18-20-14-6-2-3-8-16(14)25-18)5-4-7-15(11)21-10-12(19(23)24)9-17(21)22/h2-8,12H,9-10H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 352.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94068376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).