methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate

C12H8BrF3N2O2S — CID 80572325

IUPACmethyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(Br)cc2C(F)(F)F)s1
InChIInChI=1S/C12H8BrF3N2O2S/c1-20-10(19)9-5-17-11(21-9)18-8-3-2-6(13)4-7(8)12(14,15)16/h2-5H,1H3,(H,17,18)
InChIKeyHYYPJBFCGRTRFN-UHFFFAOYSA-N
MW381.17 g/mol
LogP4.45
Rot. Bonds3

About methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate

methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate (PubChem CID 80572325) has the molecular formula C12H8BrF3N2O2S and a molecular weight of 381.17 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
PubChem CID80572325
Molecular FormulaC12H8BrF3N2O2S
Molecular Weight381.17 g/mol
Exact Mass379.94
IUPAC Namemethyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(Br)cc2C(F)(F)F)s1
InChIInChI=1S/C12H8BrF3N2O2S/c1-20-10(19)9-5-17-11(21-9)18-8-3-2-6(13)4-7(8)12(14,15)16/h2-5H,1H3,(H,17,18)
InChIKeyHYYPJBFCGRTRFN-UHFFFAOYSA-N
XLogP4.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate (CID 80572325) is methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2ccc(Br)cc2C(F)(F)F)s1.
What is the InChIKey of methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The InChIKey is HYYPJBFCGRTRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2S/c1-20-10(19)9-5-17-11(21-9)18-8-3-2-6(13)4-7(8)12(14,15)16/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate has a molecular weight of 381.17 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).