5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C27H32N4O3S2 — CID 18831404

About 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831404) has the molecular formula C27H32N4O3S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831404
• Molecular Formula: C27H32N4O3S2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.19
• IUPAC Name: 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(OC)cc2)SC1=S
• InChI: InChI=1S/C27H32N4O3S2/c1-5-6-7-8-9-14-31-26(33)23(36-27(31)35)15-21-18(2)22(16-28)25(32)30(3)24(21)29-17-19-10-12-20(34-4)13-11-19/h10-13,15,29H,5-9,14,17H2,1-4H3/b23-15+
• InChIKey: OJEIEECLLQECAZ-HZHRSRAPSA-N
• XLogP: 5.36
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 18831404) is 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(OC)cc2)SC1=S.

What is the InChIKey of 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The InChIKey is OJEIEECLLQECAZ-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H32N4O3S2/c1-5-6-7-8-9-14-31-26(33)23(36-27(31)35)15-21-18(2)22(16-28)25(32)30(3)24(21)29-17-19-10-12-20(34-4)13-11-19/h10-13,15,29H,5-9,14,17H2,1-4H3/b23-15+.

What are the key properties of 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 524.71 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).