2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C12H10BrNO3S — CID 106510244

IUPAC2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCc1cccc(-c2sc(Br)nc2C(=O)O)c1
InChIInChI=1S/C12H10BrNO3S/c1-17-6-7-3-2-4-8(5-7)10-9(11(15)16)14-12(13)18-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyJLDMXJDWFVDDRK-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.42
Rot. Bonds4

About 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106510244) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106510244
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCc1cccc(-c2sc(Br)nc2C(=O)O)c1
InChIInChI=1S/C12H10BrNO3S/c1-17-6-7-3-2-4-8(5-7)10-9(11(15)16)14-12(13)18-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyJLDMXJDWFVDDRK-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methoxyphenyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 106510854
2-[3-(methoxymethyl)anilino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306940
1-[5-[3-(methoxymethyl)phenyl]thiophen-2-yl]ethanone
CID 54965439
2-[2-(2-methoxyethoxy)ethyl]-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 102927109
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
2-ethyl-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 107105442
5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 53271192
5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid
CID 64716441
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
2-[3-(methoxymethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569682
2-tert-butyl-5-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106511084
2-[3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]phenyl]acetic acid
CID 155911361

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 106510244) is 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid is COCc1cccc(-c2sc(Br)nc2C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JLDMXJDWFVDDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-17-6-7-3-2-4-8(5-7)10-9(11(15)16)14-12(13)18-10/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).