2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid

C14H15NO2S — CID 117098907

IUPAC2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1sc(Cc2ccccc2)nc1C(=O)O
InChIInChI=1S/C14H15NO2S/c1-2-6-11-13(14(16)17)15-12(18-11)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,16,17)
InChIKeyVXKIJCGWWXWIQK-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.38
Rot. Bonds5

About 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid

2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid (PubChem CID 117098907) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid
PubChem CID117098907
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1sc(Cc2ccccc2)nc1C(=O)O
InChIInChI=1S/C14H15NO2S/c1-2-6-11-13(14(16)17)15-12(18-11)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,16,17)
InChIKeyVXKIJCGWWXWIQK-UHFFFAOYSA-N
XLogP3.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid
CID 64716441
5-benzyl-2-pentan-3-yl-1,3-thiazole-4-carboxylic acid
CID 117098948
2-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethanol
CID 83292082
5-ethyl-2-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid
CID 117098876
2-(furan-2-yl)-5-propyl-1,3-thiazole-4-carboxylic acid
CID 117098928
5-(diethylaminomethyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 82069110
2-(2-benzyl-4-propyl-1,3-thiazol-5-yl)propan-2-ol
CID 82431478
N-[(2-benzyl-4-propyl-1,3-thiazol-5-yl)methyl]cyclopropanamine
CID 82431466
2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154835
2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154844
2-(2-aminoethyl)-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 83531807
2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422776

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid (CID 117098907) is 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid is CCCc1sc(Cc2ccccc2)nc1C(=O)O.
What is the InChIKey of 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is VXKIJCGWWXWIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-2-6-11-13(14(16)17)15-12(18-11)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,16,17).
What are the key properties of 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid?
2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 117098907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).