2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid

C21H19NO3S — CID 51041859

IUPAC2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C21H19NO3S/c23-19(20-22-18(14-26-20)21(24)25)9-5-4-6-15-10-12-17(13-11-15)16-7-2-1-3-8-16/h1-3,7-8,10-14H,4-6,9H2,(H,24,25)
InChIKeyIHRLCNBSCIRRMD-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.10
Rot. Bonds8

About 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid

2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 51041859) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID51041859
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C21H19NO3S/c23-19(20-22-18(14-26-20)21(24)25)9-5-4-6-15-10-12-17(13-11-15)16-7-2-1-3-8-16/h1-3,7-8,10-14H,4-6,9H2,(H,24,25)
InChIKeyIHRLCNBSCIRRMD-UHFFFAOYSA-N
XLogP5.10
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid (CID 51041859) is 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IHRLCNBSCIRRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c23-19(20-22-18(14-26-20)21(24)25)9-5-4-6-15-10-12-17(13-11-15)16-7-2-1-3-8-16/h1-3,7-8,10-14H,4-6,9H2,(H,24,25).
What are the key properties of 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid?
2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 51041859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).