6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid

C22H22N2O3S — CID 24950523

IUPAC6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIInChI=1S/C22H22N2O3S/c25-19(14-7-2-1-4-9-16-10-5-3-6-11-16)21-23-15-20(28-21)17-12-8-13-18(24-17)22(26)27/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,26,27)
InChIKeyAJVTVLNTEBCHGT-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.28
Rot. Bonds10

About 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid

6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid (PubChem CID 24950523) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid
PubChem CID24950523
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIInChI=1S/C22H22N2O3S/c25-19(14-7-2-1-4-9-16-10-5-3-6-11-16)21-23-15-20(28-21)17-12-8-13-18(24-17)22(26)27/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,26,27)
InChIKeyAJVTVLNTEBCHGT-UHFFFAOYSA-N
XLogP5.28
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid (CID 24950523) is 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1.
What is the InChIKey of 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid?
The InChIKey is AJVTVLNTEBCHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-19(14-7-2-1-4-9-16-10-5-3-6-11-16)21-23-15-20(28-21)17-12-8-13-18(24-17)22(26)27/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,26,27).
What are the key properties of 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid?
6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid has a molecular weight of 394.50 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 24950523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).