4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid

C15H16ClNO2S — CID 22437363

IUPAC4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCc1nc(-c2ccccc2Cl)c(C(=O)O)s1
InChIInChI=1S/C15H16ClNO2S/c1-2-3-4-9-12-17-13(14(20-12)15(18)19)10-7-5-6-8-11(10)16/h5-8H,2-4,9H2,1H3,(H,18,19)
InChIKeyRKFOCPITCWIYLB-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.89
Rot. Bonds6

About 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid

4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22437363) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid
PubChem CID22437363
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCc1nc(-c2ccccc2Cl)c(C(=O)O)s1
InChIInChI=1S/C15H16ClNO2S/c1-2-3-4-9-12-17-13(14(20-12)15(18)19)10-7-5-6-8-11(10)16/h5-8H,2-4,9H2,1H3,(H,18,19)
InChIKeyRKFOCPITCWIYLB-UHFFFAOYSA-N
XLogP4.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.89
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

2-(bromomethyl)-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 141320592
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
2-ethyl-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82226860
2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477
4-ethyl-2-nonyl-1,3-thiazole-5-carboxylic acid
CID 82154814
4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane
CID 143018998
6-(2-chlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209453
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
5-acetyl-2-butyl-1,3-thiazole-4-carboxylic acid
CID 106696405
5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 106510825
2-pentyl-1,3-benzothiazole-7-carboxylic acid
CID 138602299
4-(5-chlorothiophen-2-yl)-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 82306715

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid (CID 22437363) is 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid is CCCCCc1nc(-c2ccccc2Cl)c(C(=O)O)s1.
What is the InChIKey of 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RKFOCPITCWIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-2-3-4-9-12-17-13(14(20-12)15(18)19)10-7-5-6-8-11(10)16/h5-8H,2-4,9H2,1H3,(H,18,19).
What are the key properties of 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid?
4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 309.82 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-pentyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22437363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).