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

C12H10BrNO3S — CID 84608422

IUPAC2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(-c2nc(CC(=O)O)c(Br)s2)c1
InChIInChI=1S/C12H10BrNO3S/c1-17-8-4-2-3-7(5-8)12-14-9(6-10(15)16)11(13)18-12/h2-5H,6H2,1H3,(H,15,16)
InChIKeyJVVDWMWZCPBIDY-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.21
Rot. Bonds4

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

2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 84608422) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID84608422
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(-c2nc(CC(=O)O)c(Br)s2)c1
InChIInChI=1S/C12H10BrNO3S/c1-17-8-4-2-3-7(5-8)12-14-9(6-10(15)16)11(13)18-12/h2-5H,6H2,1H3,(H,15,16)
InChIKeyJVVDWMWZCPBIDY-UHFFFAOYSA-N
XLogP3.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetic acid
CID 19800550
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
2-[2-ethyl-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 82069372
2-(3-methoxyphenyl)-4-propyl-1,3-thiazole-5-carbohydrazide
CID 82432630
1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-one
CID 82302253
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
2-(dimethylamino)-1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 143281589
N-[[4-ethyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82430015
2-[4-methoxy-2-(3-methoxyphenyl)pyrimidin-5-yl]acetic acid
CID 117225486
2-[2-(3-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]propan-2-ol
CID 82432624

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid (CID 84608422) is 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid is COc1cccc(-c2nc(CC(=O)O)c(Br)s2)c1.
What is the InChIKey of 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JVVDWMWZCPBIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-17-8-4-2-3-7(5-8)12-14-9(6-10(15)16)11(13)18-12/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 328.19 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 84608422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).