5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C17H9BrCl2F3N3OS — CID 10481464

IUPAC5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1nc(Nc2c(Cl)cccc2Cl)sc1Br
InChIInChI=1S/C17H9BrCl2F3N3OS/c18-14-13(15(27)24-9-6-4-8(5-7-9)17(21,22)23)26-16(28-14)25-12-10(19)2-1-3-11(12)20/h1-7H,(H,24,27)(H,25,26)
InChIKeyMODFZGSQTJMDLI-UHFFFAOYSA-N
MW511.15 g/mol
LogP7.23
Rot. Bonds4

About 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 10481464) has the molecular formula C17H9BrCl2F3N3OS and a molecular weight of 511.15 g/mol. Its IUPAC name is 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID10481464
Molecular FormulaC17H9BrCl2F3N3OS
Molecular Weight511.15 g/mol
Exact Mass508.90
IUPAC Name5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1nc(Nc2c(Cl)cccc2Cl)sc1Br
InChIInChI=1S/C17H9BrCl2F3N3OS/c18-14-13(15(27)24-9-6-4-8(5-7-9)17(21,22)23)26-16(28-14)25-12-10(19)2-1-3-11(12)20/h1-7H,(H,24,27)(H,25,26)
InChIKeyMODFZGSQTJMDLI-UHFFFAOYSA-N
XLogP7.23
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.15
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118113315
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110860901
4-bromo-3-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 81295641
7-chloro-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 43306686
3-chloro-N-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 122535159
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956
2-chloro-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 19808580
2-(2-chloro-6-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7962141
5-bromo-4-chloro-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 134146320
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
2-[(2-chloro-3-pyridinyl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 58958517

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 10481464) is 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(Nc2c(Cl)cccc2Cl)sc1Br.
What is the InChIKey of 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MODFZGSQTJMDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrCl2F3N3OS/c18-14-13(15(27)24-9-6-4-8(5-7-9)17(21,22)23)26-16(28-14)25-12-10(19)2-1-3-11(12)20/h1-7H,(H,24,27)(H,25,26).
What are the key properties of 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 511.15 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10481464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).