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

C29H26ClFN4O2S2 — CID 18831984

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

1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831984) has the molecular formula C29H26ClFN4O2S2 and a molecular weight of 581.14 g/mol. Its IUPAC name is 1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831984
• Molecular Formula: C29H26ClFN4O2S2
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.12
• IUPAC Name: 1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H26ClFN4O2S2/c1-3-4-13-34-26(33-16-19-9-11-21(31)12-10-19)22(18(2)23(15-32)27(34)36)14-25-28(37)35(29(38)39-25)17-20-7-5-6-8-24(20)30/h5-12,14,33H,3-4,13,16-17H2,1-2H3/b25-14+
• InChIKey: ZMPKMYPJBYPKJX-AFUMVMLFSA-N
• XLogP: 6.63
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831984) is 1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is ZMPKMYPJBYPKJX-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H26ClFN4O2S2/c1-3-4-13-34-26(33-16-19-9-11-21(31)12-10-19)22(18(2)23(15-32)27(34)36)14-25-28(37)35(29(38)39-25)17-20-7-5-6-8-24(20)30/h5-12,14,33H,3-4,13,16-17H2,1-2H3/b25-14+.

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

1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 581.14 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-fluorophenyl)methylamino]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).