3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid

C19H17F3N4O3S2 — CID 177381581

IUPAC3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIInChI=1S/C19H17F3N4O3S2/c1-18(2,3)15(29)26-17-25-13(19(20,21)22)12(31-17)11-8-30-16(24-11)23-10-6-4-5-9(7-10)14(27)28/h4-8H,1-3H3,(H,23,24)(H,27,28)(H,25,26,29)
InChIKeyOCTFFCHXWNZWFD-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.71
Rot. Bonds5

About 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid

3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 177381581) has the molecular formula C19H17F3N4O3S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID177381581
Molecular FormulaC19H17F3N4O3S2
Molecular Weight470.50 g/mol
Exact Mass470.07
IUPAC Name3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIInChI=1S/C19H17F3N4O3S2/c1-18(2,3)15(29)26-17-25-13(19(20,21)22)12(31-17)11-8-30-16(24-11)23-10-6-4-5-9(7-10)14(27)28/h4-8H,1-3H3,(H,23,24)(H,27,28)(H,25,26,29)
InChIKeyOCTFFCHXWNZWFD-UHFFFAOYSA-N
XLogP5.71
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-{[4'-Methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
CID 2230893
CID 16195272
CID 16195272
N-(2-(3-acetylanilino)-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl)acetamide
CID 1117202
N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 2230879
3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid
CID 3128427
3-(2'-Amino-4'-methyl-[4,5']bithiazolyl-2-ylamino)-benzoic acid
CID 1632882
3-{5-[(4,5,6,7-Tetrahydro-benzothiazol-2-ylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 644894
N-{2-[(3-acetylphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}propanamide
CID 2230838
N-[2-(3-Acetyl-phenylamino)-4'-methyl-[4,5']bithiazolyl-2'-yl]-acetamide
CID 24761066
N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 44176234
tert-butyl N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 132606862
3-[[4-[2-(2,2-Dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 155535344

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid (CID 177381581) is 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid is CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1.
What is the InChIKey of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is OCTFFCHXWNZWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S2/c1-18(2,3)15(29)26-17-25-13(19(20,21)22)12(31-17)11-8-30-16(24-11)23-10-6-4-5-9(7-10)14(27)28/h4-8H,1-3H3,(H,23,24)(H,27,28)(H,25,26,29).
What are the key properties of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 470.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 177381581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).