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

C31H32N4O5S2 — CID 18831303

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

6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831303) has the molecular formula C31H32N4O5S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831303
• Molecular Formula: C31H32N4O5S2
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.18
• IUPAC Name: 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3NCCc3ccc(OC)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C31H32N4O5S2/c1-19-23(17-27-30(37)35(31(41)42-27)15-13-20-6-9-22(38-3)10-7-20)28(34(2)29(36)24(19)18-32)33-14-12-21-8-11-25(39-4)26(16-21)40-5/h6-11,16-17,33H,12-15H2,1-5H3/b27-17+
• InChIKey: XZYOLGNFCHQCFT-WPWMEQJKSA-N
• XLogP: 4.69
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 18831303) is 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3NCCc3ccc(OC)c(OC)c3)SC2=S)cc1.

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

The InChIKey is XZYOLGNFCHQCFT-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H32N4O5S2/c1-19-23(17-27-30(37)35(31(41)42-27)15-13-20-6-9-22(38-3)10-7-20)28(34(2)29(36)24(19)18-32)33-14-12-21-8-11-25(39-4)26(16-21)40-5/h6-11,16-17,33H,12-15H2,1-5H3/b27-17+.

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

6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 604.75 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).