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

C28H26N4O3S2 — CID 23473285

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

5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile (PubChem CID 23473285) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile
• PubChem CID: 23473285
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: 5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3NCc3ccc(C)cc3)SC2=S)cc1
• InChI: InChI=1S/C28H26N4O3S2/c1-17-5-7-19(8-6-17)15-30-25-22(18(2)23(14-29)26(33)31(25)3)13-24-27(34)32(28(36)37-24)16-20-9-11-21(35-4)12-10-20/h5-13,30H,15-16H2,1-4H3/b24-13-
• InChIKey: FLNFCPODCRGZJX-CFRMEGHHSA-N
• XLogP: 4.90
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.90
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile (CID 23473285) is 5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile is COc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3NCc3ccc(C)cc3)SC2=S)cc1.

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

The InChIKey is FLNFCPODCRGZJX-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-17-5-7-19(8-6-17)15-30-25-22(18(2)23(14-29)26(33)31(25)3)13-24-27(34)32(28(36)37-24)16-20-9-11-21(35-4)12-10-20/h5-13,30H,15-16H2,1-4H3/b24-13-.

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

5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile has a molecular weight of 530.68 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-[(4-methylphenyl)methylamino]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23473285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).