2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C9H6BrNO2S2 — CID 43155313

IUPAC2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(Br)cs2)sc1C(=O)O
InChIInChI=1S/C9H6BrNO2S2/c1-4-7(9(12)13)15-8(11-4)6-2-5(10)3-14-6/h2-3H,1H3,(H,12,13)
InChIKeyIIAUFLOIXNBEPZ-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.64
Rot. Bonds2

About 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 43155313) has the molecular formula C9H6BrNO2S2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID43155313
Molecular FormulaC9H6BrNO2S2
Molecular Weight304.19 g/mol
Exact Mass302.90
IUPAC Name2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(Br)cs2)sc1C(=O)O
InChIInChI=1S/C9H6BrNO2S2/c1-4-7(9(12)13)15-8(11-4)6-2-5(10)3-14-6/h2-3H,1H3,(H,12,13)
InChIKeyIIAUFLOIXNBEPZ-UHFFFAOYSA-N
XLogP3.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 43155313) is 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc(Br)cs2)sc1C(=O)O.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IIAUFLOIXNBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S2/c1-4-7(9(12)13)15-8(11-4)6-2-5(10)3-14-6/h2-3H,1H3,(H,12,13).
What are the key properties of 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 304.19 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 43155313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).