2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C12H10BrNO3S — CID 114359955

IUPAC2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C12H10BrNO3S/c1-17-6-9-10(12(15)16)18-11(14-9)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,16)
InChIKeyNPTZJMPNNINEOI-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.42
Rot. Bonds4

About 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359955) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359955
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C12H10BrNO3S/c1-17-6-9-10(12(15)16)18-11(14-9)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,16)
InChIKeyNPTZJMPNNINEOI-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

methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114374866
2-(4-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358831
4-(methoxymethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82227122
2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360066
2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360789
2-(3-bromofuran-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 106886087
4-(methoxymethyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114359943
4-(methoxymethyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carbohydrazide
CID 82441216
4-(methoxymethyl)-2-(4-methylphenyl)-1,3-thiazole-5-carbohydrazide
CID 82440233
4-(methoxymethyl)-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360750
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 114359955) is 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(-c2ccc(Br)cc2)sc1C(=O)O.
What is the InChIKey of 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NPTZJMPNNINEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-17-6-9-10(12(15)16)18-11(14-9)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-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-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).