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

C28H34N4O3S2 — CID 18831385

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

6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 18831385) has the molecular formula C28H34N4O3S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831385
• Molecular Formula: C28H34N4O3S2
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.21
• IUPAC Name: 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(OC)cc2)SC1=S
• InChI: InChI=1S/C28H34N4O3S2/c1-5-6-7-8-9-10-15-32-27(34)24(37-28(32)36)16-22-19(2)23(17-29)26(33)31(3)25(22)30-18-20-11-13-21(35-4)14-12-20/h11-14,16,30H,5-10,15,18H2,1-4H3/b24-16+
• InChIKey: VFVUIJLYBJVCRN-LFVJCYFKSA-N
• XLogP: 5.75
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	5.75
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 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 18831385) is 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc(OC)cc2)SC1=S.

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

The InChIKey is VFVUIJLYBJVCRN-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H34N4O3S2/c1-5-6-7-8-9-10-15-32-27(34)24(37-28(32)36)16-22-19(2)23(17-29)26(33)31(3)25(22)30-18-20-11-13-21(35-4)14-12-20/h11-14,16,30H,5-10,15,18H2,1-4H3/b24-16+.

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

6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 538.74 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).