2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C12H10BrNO2S — CID 115422776

IUPAC2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(Cc2ccccc2Br)nc1C(=O)O
InChIInChI=1S/C12H10BrNO2S/c1-7-11(12(15)16)14-10(17-7)6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,15,16)
InChIKeyBMJFXRXSSANKDD-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.50
Rot. Bonds3

About 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115422776) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115422776
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(Cc2ccccc2Br)nc1C(=O)O
InChIInChI=1S/C12H10BrNO2S/c1-7-11(12(15)16)14-10(17-7)6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,15,16)
InChIKeyBMJFXRXSSANKDD-UHFFFAOYSA-N
XLogP3.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115422776) is 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(Cc2ccccc2Br)nc1C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is BMJFXRXSSANKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-7-11(12(15)16)14-10(17-7)6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.19 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115422776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).