3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid

C13H11F3N2O2S — CID 94777043

IUPAC3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2ccc(F)c(F)c2F)sc1CCC(=O)O
InChIInChI=1S/C13H11F3N2O2S/c1-6-9(4-5-10(19)20)21-13(17-6)18-8-3-2-7(14)11(15)12(8)16/h2-3H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyXUPISKNMBUFBLV-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.63
Rot. Bonds5

About 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid

3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 94777043) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
PubChem CID94777043
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2ccc(F)c(F)c2F)sc1CCC(=O)O
InChIInChI=1S/C13H11F3N2O2S/c1-6-9(4-5-10(19)20)21-13(17-6)18-8-3-2-7(14)11(15)12(8)16/h2-3H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyXUPISKNMBUFBLV-UHFFFAOYSA-N
XLogP3.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162042
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
2-[2-(2,5-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065142
2-[2-(2,4-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065143
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94777032
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162027
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
2-(2,3,4-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 79023733
2-[4-methyl-2-(naphthalen-1-ylamino)-1,3-thiazol-5-yl]acetic acid
CID 82065133

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid (CID 94777043) is 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid is Cc1nc(Nc2ccc(F)c(F)c2F)sc1CCC(=O)O.
What is the InChIKey of 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is XUPISKNMBUFBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-6-9(4-5-10(19)20)21-13(17-6)18-8-3-2-7(14)11(15)12(8)16/h2-3H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid?
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 316.30 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 94777043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).