2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid

C19H14F3N3O3S — CID 25121742

IUPAC2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(Nc1ncc(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)13-3-1-2-4-14(13)23-9-11-5-7-12(8-6-11)16(26)25-18-24-10-15(29-18)17(27)28/h1-8,10,23H,9H2,(H,27,28)(H,24,25,26)
InChIKeyDELDTQNVQWISSR-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.72
Rot. Bonds6

About 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid

2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 25121742) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID25121742
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(Nc1ncc(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)13-3-1-2-4-14(13)23-9-11-5-7-12(8-6-11)16(26)25-18-24-10-15(29-18)17(27)28/h1-8,10,23H,9H2,(H,27,28)(H,24,25,26)
InChIKeyDELDTQNVQWISSR-UHFFFAOYSA-N
XLogP4.72
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-5-(methylcarbamoyl)phenyl)-2-(((1R)-1-methylpropyl)amino)-1,3-thiazole-5-carboxamide
CID 11427975
(2-Anilino-1,3-thiazol-5-yl)(4-fluorophenyl)methanone
CID 1482535
2-(isopropylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl)thiazole-5-carboxamide
CID 11256035
3-[2-[[4-[[2-(Trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
CID 25122097
(3-Fluoro-phenyl)-[2-(3-trifluoromethyl-phenylamino)-thiazol-5-yl]-methanone
CID 44390118
N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
CID 145488904
4-(Hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 145488977
2-[2-[[4-[[2-(Trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid
CID 145489030
2-[2-[[4-[[2-(Trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489063
N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
CID 145489123
3-[2-[[4-[[2-(Trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid
CID 145489263

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid (CID 25121742) is 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid is O=C(Nc1ncc(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DELDTQNVQWISSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c20-19(21,22)13-3-1-2-4-14(13)23-9-11-5-7-12(8-6-11)16(26)25-18-24-10-15(29-18)17(27)28/h1-8,10,23H,9H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 421.40 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25121742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).