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

C23H24N2O3S — CID 24951162

IUPACmethyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIInChI=1S/C23H24N2O3S/c1-28-23(27)19-14-9-13-18(25-19)21-16-24-22(29-21)20(26)15-8-3-2-5-10-17-11-6-4-7-12-17/h4,6-7,9,11-14,16H,2-3,5,8,10,15H2,1H3
InChIKeyCANGVJKLFAPHJI-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.37
Rot. Bonds10

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

methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate (PubChem CID 24951162) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate
PubChem CID24951162
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Namemethyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIInChI=1S/C23H24N2O3S/c1-28-23(27)19-14-9-13-18(25-19)21-16-24-22(29-21)20(26)15-8-3-2-5-10-17-11-6-4-7-12-17/h4,6-7,9,11-14,16H,2-3,5,8,10,15H2,1H3
InChIKeyCANGVJKLFAPHJI-UHFFFAOYSA-N
XLogP5.37
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate (CID 24951162) is methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1.
What is the InChIKey of methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate?
The InChIKey is CANGVJKLFAPHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-28-23(27)19-14-9-13-18(25-19)21-16-24-22(29-21)20(26)15-8-3-2-5-10-17-11-6-4-7-12-17/h4,6-7,9,11-14,16H,2-3,5,8,10,15H2,1H3.
What are the key properties of methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate?
methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(7-phenylheptanoyl)-1,3-thiazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 24951162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).