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

C30H29ClN4O4S2 — CID 18831206

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

6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831206) has the molecular formula C30H29ClN4O4S2 and a molecular weight of 609.17 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831206
• Molecular Formula: C30H29ClN4O4S2
• Molecular Weight: 609.17 g/mol
• Exact Mass: 608.13
• IUPAC Name: 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(NCc2ccccc2Cl)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H29ClN4O4S2/c1-5-34-27(33-17-20-8-6-7-9-23(20)31)21(18(2)22(16-32)28(34)36)15-26-29(37)35(30(40)41-26)13-12-19-10-11-24(38-3)25(14-19)39-4/h6-11,14-15,33H,5,12-13,17H2,1-4H3/b26-15+
• InChIKey: AVUFICBXUXQTMU-CVKSISIWSA-N
• XLogP: 5.77
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.17
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831206) is 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(NCc2ccccc2Cl)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is AVUFICBXUXQTMU-CVKSISIWSA-N. The full InChI is InChI=1S/C30H29ClN4O4S2/c1-5-34-27(33-17-20-8-6-7-9-23(20)31)21(18(2)22(16-32)28(34)36)15-26-29(37)35(30(40)41-26)13-12-19-10-11-24(38-3)25(14-19)39-4/h6-11,14-15,33H,5,12-13,17H2,1-4H3/b26-15+.

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

6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 609.17 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).