2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid

C12H8ClF3N2O3S — CID 168580187

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cccc(OC(F)(F)F)c1NCc1cnc(Cl)s1
InChIInChI=1S/C12H8ClF3N2O3S/c13-11-18-5-6(22-11)4-17-9-7(10(19)20)2-1-3-8(9)21-12(14,15)16/h1-3,5,17H,4H2,(H,19,20)
InChIKeyBDBBJABGYGXAQW-UHFFFAOYSA-N
MW352.72 g/mol
LogP4.01
Rot. Bonds5

About 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid (PubChem CID 168580187) has the molecular formula C12H8ClF3N2O3S and a molecular weight of 352.72 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
PubChem CID168580187
Molecular FormulaC12H8ClF3N2O3S
Molecular Weight352.72 g/mol
Exact Mass351.99
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cccc(OC(F)(F)F)c1NCc1cnc(Cl)s1
InChIInChI=1S/C12H8ClF3N2O3S/c13-11-18-5-6(22-11)4-17-9-7(10(19)20)2-1-3-8(9)21-12(14,15)16/h1-3,5,17H,4H2,(H,19,20)
InChIKeyBDBBJABGYGXAQW-UHFFFAOYSA-N
XLogP4.01
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
CID 168580633
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate
CID 168582778
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline
CID 168582652
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethoxy)aniline
CID 54868778
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 168582594
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168581710
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid (CID 168580187) is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid is O=C(O)c1cccc(OC(F)(F)F)c1NCc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is BDBBJABGYGXAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3S/c13-11-18-5-6(22-11)4-17-9-7(10(19)20)2-1-3-8(9)21-12(14,15)16/h1-3,5,17H,4H2,(H,19,20).
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid?
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 352.72 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 168580187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).