2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid

C14H15NO2S — CID 64716012

IUPAC2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)O)c(-c2ccccc2)s1
InChIInChI=1S/C14H15NO2S/c1-9(2)8-11-15-12(14(16)17)13(18-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeySBAPGCNXQPQPHV-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.71
Rot. Bonds4

About 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid

2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid (PubChem CID 64716012) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
PubChem CID64716012
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)O)c(-c2ccccc2)s1
InChIInChI=1S/C14H15NO2S/c1-9(2)8-11-15-12(14(16)17)13(18-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeySBAPGCNXQPQPHV-UHFFFAOYSA-N
XLogP3.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid (CID 64716012) is 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid is CC(C)Cc1nc(C(=O)O)c(-c2ccccc2)s1.
What is the InChIKey of 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is SBAPGCNXQPQPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9(2)8-11-15-12(14(16)17)13(18-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid?
2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64716012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).