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

C12H9BrFNO3S — CID 114360062

IUPAC2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(F)cc(Br)c2)sc1C(=O)O
InChIInChI=1S/C12H9BrFNO3S/c1-18-5-9-10(12(16)17)19-11(15-9)6-2-7(13)4-8(14)3-6/h2-4H,5H2,1H3,(H,16,17)
InChIKeyQTDUWGBMXMFGKM-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.56
Rot. Bonds4

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

2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360062) has the molecular formula C12H9BrFNO3S and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360062
Molecular FormulaC12H9BrFNO3S
Molecular Weight346.18 g/mol
Exact Mass344.95
IUPAC Name2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(F)cc(Br)c2)sc1C(=O)O
InChIInChI=1S/C12H9BrFNO3S/c1-18-5-9-10(12(16)17)19-11(15-9)6-2-7(13)4-8(14)3-6/h2-4H,5H2,1H3,(H,16,17)
InChIKeyQTDUWGBMXMFGKM-UHFFFAOYSA-N
XLogP3.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 114360062) is 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(-c2cc(F)cc(Br)c2)sc1C(=O)O.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QTDUWGBMXMFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3S/c1-18-5-9-10(12(16)17)19-11(15-9)6-2-7(13)4-8(14)3-6/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 346.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).