methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate

C13H9BrF3NO2S — CID 148550493

IUPACmethyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Br
InChIInChI=1S/C13H9BrF3NO2S/c1-20-10(19)6-9-11(14)21-12(18-9)7-2-4-8(5-3-7)13(15,16)17/h2-5H,6H2,1H3
InChIKeySMOPXSNIYUMPBS-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.31
Rot. Bonds3

About methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate

methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 148550493) has the molecular formula C13H9BrF3NO2S and a molecular weight of 380.19 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID148550493
Molecular FormulaC13H9BrF3NO2S
Molecular Weight380.19 g/mol
Exact Mass378.95
IUPAC Namemethyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Br
InChIInChI=1S/C13H9BrF3NO2S/c1-20-10(19)6-9-11(14)21-12(18-9)7-2-4-8(5-3-7)13(15,16)17/h2-5H,6H2,1H3
InChIKeySMOPXSNIYUMPBS-UHFFFAOYSA-N
XLogP4.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
CID 148550494
methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 148550488
2-[5-bromo-2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 19800536
ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 58934113
N-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 43054605
2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetic acid
CID 19800550
CID 87878385
CID 87878385
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
2-[2-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]acetic acid
CID 154363492
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
methyl 2-[3-nitroso-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 82356853
1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone
CID 6421436

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate (CID 148550493) is methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Br.
What is the InChIKey of methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is SMOPXSNIYUMPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2S/c1-20-10(19)6-9-11(14)21-12(18-9)7-2-4-8(5-3-7)13(15,16)17/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate?
methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 380.19 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 148550493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).