4-pentyl-1,3-thiazole-5-carboxylic acid

C9H13NO2S — CID 19885521

IUPAC4-pentyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCc1ncsc1C(=O)O
InChIInChI=1S/C9H13NO2S/c1-2-3-4-5-7-8(9(11)12)13-6-10-7/h6H,2-5H2,1H3,(H,11,12)
InChIKeyZBNZQOWRNPITPV-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.57
Rot. Bonds5

About 4-pentyl-1,3-thiazole-5-carboxylic acid

4-pentyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19885521) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-pentyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-pentyl-1,3-thiazole-5-carboxylic acid
PubChem CID19885521
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name4-pentyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCc1ncsc1C(=O)O
InChIInChI=1S/C9H13NO2S/c1-2-3-4-5-7-8(9(11)12)13-6-10-7/h6H,2-5H2,1H3,(H,11,12)
InChIKeyZBNZQOWRNPITPV-UHFFFAOYSA-N
XLogP2.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.57
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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Related Compounds

4-(ethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 117214400
5-methyl-4-octyl-1,3-thiazole
CID 166842414
4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885553
2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477
4-butylthiadiazole-5-carboxylic acid
CID 103691537
4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82475569
4-(piperidin-1-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 117214301
4-ethyl-2-nonyl-1,3-thiazole-5-carboxylic acid
CID 82154814
4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 117214964
6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
CID 67307124
2-(5-hexyl-1,3-thiazol-2-yl)acetic acid
CID 3681414
4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 82225632

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-pentyl-1,3-thiazole-5-carboxylic acid (CID 19885521) is 4-pentyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-pentyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-pentyl-1,3-thiazole-5-carboxylic acid is CCCCCc1ncsc1C(=O)O.
What is the InChIKey of 4-pentyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZBNZQOWRNPITPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-3-4-5-7-8(9(11)12)13-6-10-7/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-pentyl-1,3-thiazole-5-carboxylic acid?
4-pentyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 199.28 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).