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

C18H13BrF3N3O2S — CID 16955294

IUPACN-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1csc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H13BrF3N3O2S/c1-10-8-11(19)2-7-14(10)24-16(26)15-9-28-17(25-15)23-12-3-5-13(6-4-12)27-18(20,21)22/h2-9H,1H3,(H,23,25)(H,24,26)
InChIKeyAPVAARPMKKEEDW-UHFFFAOYSA-N
MW472.29 g/mol
LogP6.11
Rot. Bonds5

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

N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide (PubChem CID 16955294) has the molecular formula C18H13BrF3N3O2S and a molecular weight of 472.29 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
PubChem CID16955294
Molecular FormulaC18H13BrF3N3O2S
Molecular Weight472.29 g/mol
Exact Mass470.99
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1csc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H13BrF3N3O2S/c1-10-8-11(19)2-7-14(10)24-16(26)15-9-28-17(25-15)23-12-3-5-13(6-4-12)27-18(20,21)22/h2-9H,1H3,(H,23,25)(H,24,26)
InChIKeyAPVAARPMKKEEDW-UHFFFAOYSA-N
XLogP6.11
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 16955297
N-(5-chloro-2-methoxyphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955295
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
N-(4-bromo-2-methylphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948232
N-[(4-methylphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955220
2-(pyrimidin-2-ylamino)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 90505988
N-(4-bromo-3-methylphenyl)-2-(4-ethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16954943
N-[(2-chlorophenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955216
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
N-(3,5-dimethylphenyl)-2-(4-ethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16954928
N-[4-(diethylamino)-2-methylphenyl]-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955454

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide (CID 16955294) is N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide is Cc1cc(Br)ccc1NC(=O)c1csc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?
The InChIKey is APVAARPMKKEEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O2S/c1-10-8-11(19)2-7-14(10)24-16(26)15-9-28-17(25-15)23-12-3-5-13(6-4-12)27-18(20,21)22/h2-9H,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?
N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide has a molecular weight of 472.29 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 16955294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).