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

C20H16F3N3O4S — CID 145488977

IUPAC4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(Nc1nc(CO)c(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)13-3-1-2-4-14(13)24-9-11-5-7-12(8-6-11)17(28)26-19-25-15(10-27)16(31-19)18(29)30/h1-8,24,27H,9-10H2,(H,29,30)(H,25,26,28)
InChIKeyRNLAXHUEWLFUBY-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.22
Rot. Bonds7

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

4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 145488977) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID145488977
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(Nc1nc(CO)c(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)13-3-1-2-4-14(13)24-9-11-5-7-12(8-6-11)17(28)26-19-25-15(10-27)16(31-19)18(29)30/h1-8,24,27H,9-10H2,(H,29,30)(H,25,26,28)
InChIKeyRNLAXHUEWLFUBY-UHFFFAOYSA-N
XLogP4.22
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 145489247
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
N,N,4-trimethyl-2-[[4-[(2-methylanilino)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide
CID 145489196
6-(benzylamino)-N-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109155532
4-N-(4-methyl-1,3-thiazol-2-yl)-1-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 145489343
4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
CID 145489204
4-(piperidin-1-ylmethyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 41453944
4-[(2-methylanilino)methyl]-N-[4-methyl-5-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 145489256
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232116
4-methoxy-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121028845
N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567903

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid (CID 145488977) is 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid is O=C(Nc1nc(CO)c(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RNLAXHUEWLFUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c21-20(22,23)13-3-1-2-4-14(13)24-9-11-5-7-12(8-6-11)17(28)26-19-25-15(10-27)16(31-19)18(29)30/h1-8,24,27H,9-10H2,(H,29,30)(H,25,26,28).
What are the key properties of 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 451.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 145488977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).