1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

C15H14FN3O3S — CID 42795710

IUPAC1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1csc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H14FN3O3S/c16-9-3-5-10(6-4-9)17-15-18-11(8-23-15)13(20)19-7-1-2-12(19)14(21)22/h3-6,8,12H,1-2,7H2,(H,17,18)(H,21,22)
InChIKeyZVCKAANKXCLGBO-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 42795710) has the molecular formula C15H14FN3O3S and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID42795710
Molecular FormulaC15H14FN3O3S
Molecular Weight335.36 g/mol
Exact Mass335.07
IUPAC Name1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1csc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H14FN3O3S/c16-9-3-5-10(6-4-9)17-15-18-11(8-23-15)13(20)19-7-1-2-12(19)14(21)22/h3-6,8,12H,1-2,7H2,(H,17,18)(H,21,22)
InChIKeyZVCKAANKXCLGBO-UHFFFAOYSA-N
XLogP2.71
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84550167
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42813186
(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371189
1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033333
(2S)-1-(2-acetamido-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 66264126
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
(2S)-1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 62787051
1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84556029
1-[2-[(2-methoxyacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033329
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 167911729
1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 42813693
1-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42813255

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 42795710) is 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1csc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZVCKAANKXCLGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3S/c16-9-3-5-10(6-4-9)17-15-18-11(8-23-15)13(20)19-7-1-2-12(19)14(21)22/h3-6,8,12H,1-2,7H2,(H,17,18)(H,21,22).
What are the key properties of 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 42795710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).