(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid

C16H16N2O3S — CID 124695823

IUPAC(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1csc(-c2ccc(C(=O)N3CC[C@H](C(=O)O)C3)cc2)n1
InChIInChI=1S/C16H16N2O3S/c1-10-9-22-14(17-10)11-2-4-12(5-3-11)15(19)18-7-6-13(8-18)16(20)21/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyPFZFOVABUWYOOY-ZDUSSCGKSA-N
MW316.38 g/mol
LogP2.67
Rot. Bonds3

About (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124695823) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID124695823
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1csc(-c2ccc(C(=O)N3CC[C@H](C(=O)O)C3)cc2)n1
InChIInChI=1S/C16H16N2O3S/c1-10-9-22-14(17-10)11-2-4-12(5-3-11)15(19)18-7-6-13(8-18)16(20)21/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyPFZFOVABUWYOOY-ZDUSSCGKSA-N
XLogP2.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]piperidine-2-carboxylic acid
CID 122142819
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
(2,5-dimethylpiperidin-1-yl)-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 75423131
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354490
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 56800558
(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid
CID 125153602
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703697
(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119112072
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167775

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid (CID 124695823) is (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid is Cc1csc(-c2ccc(C(=O)N3CC[C@H](C(=O)O)C3)cc2)n1.
What is the InChIKey of (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PFZFOVABUWYOOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-9-22-14(17-10)11-2-4-12(5-3-11)15(19)18-7-6-13(8-18)16(20)21/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).