2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid

C13H11BrClNO3S — CID 20984834

IUPAC2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCOc1c(Br)cc(Cl)cc1-c1nc(CC(=O)O)cs1
InChIInChI=1S/C13H11BrClNO3S/c1-2-19-12-9(3-7(15)4-10(12)14)13-16-8(6-20-13)5-11(17)18/h3-4,6H,2,5H2,1H3,(H,17,18)
InChIKeyYZFYUENPVUPPOD-UHFFFAOYSA-N
MW376.66 g/mol
LogP4.25
Rot. Bonds5

About 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 20984834) has the molecular formula C13H11BrClNO3S and a molecular weight of 376.66 g/mol. Its IUPAC name is 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID20984834
Molecular FormulaC13H11BrClNO3S
Molecular Weight376.66 g/mol
Exact Mass374.93
IUPAC Name2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCOc1c(Br)cc(Cl)cc1-c1nc(CC(=O)O)cs1
InChIInChI=1S/C13H11BrClNO3S/c1-2-19-12-9(3-7(15)4-10(12)14)13-16-8(6-20-13)5-11(17)18/h3-4,6H,2,5H2,1H3,(H,17,18)
InChIKeyYZFYUENPVUPPOD-UHFFFAOYSA-N
XLogP4.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.66
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-bromo-2-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 22682315
2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 4980358
2-(2-ethoxy-1,3-thiazol-4-yl)acetic acid
CID 83876777
2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980592
2-[2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 7745185
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 82810054
2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 63631665
ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228
2-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 11977922
ethyl 2-[2-(2-bromo-4-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 134588772
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid (CID 20984834) is 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid is CCOc1c(Br)cc(Cl)cc1-c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YZFYUENPVUPPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3S/c1-2-19-12-9(3-7(15)4-10(12)14)13-16-8(6-20-13)5-11(17)18/h3-4,6H,2,5H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 376.66 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 20984834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).