3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid

C13H11F3N2O2S — CID 58795533

IUPAC3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)8-1-3-9(4-2-8)17-12-18-10(7-21-12)5-6-11(19)20/h1-4,7H,5-6H2,(H,17,18)(H,19,20)
InChIKeyNVGRJKVWFZYIKC-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.92
Rot. Bonds5

About 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 58795533) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID58795533
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)8-1-3-9(4-2-8)17-12-18-10(7-21-12)5-6-11(19)20/h1-4,7H,5-6H2,(H,17,18)(H,19,20)
InChIKeyNVGRJKVWFZYIKC-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 107806768
2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid
CID 1133217
3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103488405
3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 107647029
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
CID 80574105
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
2-[2-(4-phenylanilino)-1,3-thiazol-4-yl]acetic acid
CID 58795522
3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol
CID 89385117
2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
3-[2-(quinolin-8-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103485917
3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103487757

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid (CID 58795533) is 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is NVGRJKVWFZYIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)8-1-3-9(4-2-8)17-12-18-10(7-21-12)5-6-11(19)20/h1-4,7H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 316.30 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 58795533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).