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

C30H29FN4O3S2 — CID 18831982

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

1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831982) has the molecular formula C30H29FN4O3S2 and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831982
• Molecular Formula: C30H29FN4O3S2
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.17
• IUPAC Name: 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H29FN4O3S2/c1-4-5-14-34-27(33-17-20-6-10-22(31)11-7-20)24(19(2)25(16-32)28(34)36)15-26-29(37)35(30(39)40-26)18-21-8-12-23(38-3)13-9-21/h6-13,15,33H,4-5,14,17-18H2,1-3H3/b26-15+
• InChIKey: NWAKUSASWPGPRH-CVKSISIWSA-N
• XLogP: 5.99
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	5.99
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 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831982) is 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is NWAKUSASWPGPRH-CVKSISIWSA-N. The full InChI is InChI=1S/C30H29FN4O3S2/c1-4-5-14-34-27(33-17-20-6-10-22(31)11-7-20)24(19(2)25(16-32)28(34)36)15-26-29(37)35(30(39)40-26)18-21-8-12-23(38-3)13-9-21/h6-13,15,33H,4-5,14,17-18H2,1-3H3/b26-15+.

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

1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 576.72 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-[(4-fluorophenyl)methylamino]-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).