3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C16H15FN2O3S — CID 120688243

IUPAC3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC(F)(C(=O)O)C2)s1
InChIInChI=1S/C16H15FN2O3S/c1-10-18-12(11-5-3-2-4-6-11)13(23-10)14(20)19-8-7-16(17,9-19)15(21)22/h2-6H,7-9H2,1H3,(H,21,22)
InChIKeySMZMFDATLHPVAN-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.76
Rot. Bonds3

About 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120688243) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120688243
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC(F)(C(=O)O)C2)s1
InChIInChI=1S/C16H15FN2O3S/c1-10-18-12(11-5-3-2-4-6-11)13(23-10)14(20)19-8-7-16(17,9-19)15(21)22/h2-6H,7-9H2,1H3,(H,21,22)
InChIKeySMZMFDATLHPVAN-UHFFFAOYSA-N
XLogP2.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
3-fluoro-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258340
3-fluoro-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258640
(4-benzylpiperazin-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 9071369
3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119259285
[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 112800819
(3R)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 99821823
(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95715470
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
3-fluoro-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258590
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119516712
(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 70709910

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 120688243) is 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nc(-c2ccccc2)c(C(=O)N2CCC(F)(C(=O)O)C2)s1.
What is the InChIKey of 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SMZMFDATLHPVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-10-18-12(11-5-3-2-4-6-11)13(23-10)14(20)19-8-7-16(17,9-19)15(21)22/h2-6H,7-9H2,1H3,(H,21,22).
What are the key properties of 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120688243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).