2,5-dipentyl-1,3-thiazole-4-carboxylic acid

C14H23NO2S — CID 68515461

IUPAC2,5-dipentyl-1,3-thiazole-4-carboxylic acid
SMILESCCCCCc1nc(C(=O)O)c(CCCCC)s1
InChIInChI=1S/C14H23NO2S/c1-3-5-7-9-11-13(14(16)17)15-12(18-11)10-8-6-4-2/h3-10H2,1-2H3,(H,16,17)
InChIKeyDZGJJBHWHNUJCU-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.31
Rot. Bonds9

About 2,5-dipentyl-1,3-thiazole-4-carboxylic acid

2,5-dipentyl-1,3-thiazole-4-carboxylic acid (PubChem CID 68515461) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2,5-dipentyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-dipentyl-1,3-thiazole-4-carboxylic acid
PubChem CID68515461
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2,5-dipentyl-1,3-thiazole-4-carboxylic acid
SMILESCCCCCc1nc(C(=O)O)c(CCCCC)s1
InChIInChI=1S/C14H23NO2S/c1-3-5-7-9-11-13(14(16)17)15-12(18-11)10-8-6-4-2/h3-10H2,1-2H3,(H,16,17)
InChIKeyDZGJJBHWHNUJCU-UHFFFAOYSA-N
XLogP4.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dipentyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2,5-dipentyl-1,3-thiazole-4-carboxylic acid (CID 68515461) is 2,5-dipentyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2,5-dipentyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2,5-dipentyl-1,3-thiazole-4-carboxylic acid is CCCCCc1nc(C(=O)O)c(CCCCC)s1.
What is the InChIKey of 2,5-dipentyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is DZGJJBHWHNUJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-5-7-9-11-13(14(16)17)15-12(18-11)10-8-6-4-2/h3-10H2,1-2H3,(H,16,17).
What are the key properties of 2,5-dipentyl-1,3-thiazole-4-carboxylic acid?
2,5-dipentyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 269.41 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dipentyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68515461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).