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

C11H14BrNO2S — CID 84819664

IUPAC5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CC2CCCCC2)c(Br)s1
InChIInChI=1S/C11H14BrNO2S/c12-9-8(13-10(16-9)11(14)15)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15)
InChIKeyZSVCTYLDOXLOSX-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.73
Rot. Bonds3

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

5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 84819664) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID84819664
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CC2CCCCC2)c(Br)s1
InChIInChI=1S/C11H14BrNO2S/c12-9-8(13-10(16-9)11(14)15)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15)
InChIKeyZSVCTYLDOXLOSX-UHFFFAOYSA-N
XLogP3.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid (CID 84819664) is 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CC2CCCCC2)c(Br)s1.
What is the InChIKey of 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is ZSVCTYLDOXLOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-9-8(13-10(16-9)11(14)15)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15).
What are the key properties of 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid?
5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 304.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 84819664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).