N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide

C18H14F3N3O2S2 — CID 16955322

IUPACN-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H14F3N3O2S2/c1-27-14-4-2-3-12(9-14)22-16(25)15-10-28-17(24-15)23-11-5-7-13(8-6-11)26-18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,24)
InChIKeyRQIOTIPAWOQCKZ-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.76
Rot. Bonds6

About N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide

N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide (PubChem CID 16955322) has the molecular formula C18H14F3N3O2S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
PubChem CID16955322
Molecular FormulaC18H14F3N3O2S2
Molecular Weight425.46 g/mol
Exact Mass425.05
IUPAC NameN-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H14F3N3O2S2/c1-27-14-4-2-3-12(9-14)22-16(25)15-10-28-17(24-15)23-11-5-7-13(8-6-11)26-18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,24)
InChIKeyRQIOTIPAWOQCKZ-UHFFFAOYSA-N
XLogP5.76
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955260
2-(pyrimidin-2-ylamino)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 90505988
2-[(4-chlorophenyl)carbamoylamino]-N-(3-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 16948727
N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955294
N-(5-chloro-2-methoxyphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955295
dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 16955297
N-(3-acetamidophenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]acetamide
CID 30941086
N-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955216
N-[(4-methylphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955220
2-(4-ethoxyanilino)-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 16954889
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
2-(3,4-dimethoxyanilino)-N-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 16955410

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide (CID 16955322) is N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide is CSc1cccc(NC(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?
The InChIKey is RQIOTIPAWOQCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S2/c1-27-14-4-2-3-12(9-14)22-16(25)15-10-28-17(24-15)23-11-5-7-13(8-6-11)26-18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,24).
What are the key properties of N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?
N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 16955322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).