dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate

C21H16F3N3O6S — CID 16955297

IUPACdimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C21H16F3N3O6S/c1-31-18(29)11-3-8-14(19(30)32-2)15(9-11)26-17(28)16-10-34-20(27-16)25-12-4-6-13(7-5-12)33-21(22,23)24/h3-10H,1-2H3,(H,25,27)(H,26,28)
InChIKeyJECJURUALVEMEB-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.61
Rot. Bonds7

About dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 16955297) has the molecular formula C21H16F3N3O6S and a molecular weight of 495.44 g/mol. Its IUPAC name is dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID16955297
Molecular FormulaC21H16F3N3O6S
Molecular Weight495.44 g/mol
Exact Mass495.07
IUPAC Namedimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C21H16F3N3O6S/c1-31-18(29)11-3-8-14(19(30)32-2)15(9-11)26-17(28)16-10-34-20(27-16)25-12-4-6-13(7-5-12)33-21(22,23)24/h3-10H,1-2H3,(H,25,27)(H,26,28)
InChIKeyJECJURUALVEMEB-UHFFFAOYSA-N
XLogP4.61
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 16955122
N-(5-chloro-2-methoxyphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955295
N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955294
N-(4-ethoxyphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955260
N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955322
2-(pyrimidin-2-ylamino)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 90505988
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
N-[(4-methylphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955220
N-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955216
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
N-[[(2R)-oxolan-2-yl]methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 40981814
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
CID 62786661

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate (CID 16955297) is dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is JECJURUALVEMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O6S/c1-31-18(29)11-3-8-14(19(30)32-2)15(9-11)26-17(28)16-10-34-20(27-16)25-12-4-6-13(7-5-12)33-21(22,23)24/h3-10H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 495.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 16955297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).