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

C29H27FN4O3S2 — CID 18831681

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

5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 18831681) has the molecular formula C29H27FN4O3S2 and a molecular weight of 562.69 g/mol. Its IUPAC name is 5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831681
• Molecular Formula: C29H27FN4O3S2
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.15
• IUPAC Name: 5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H27FN4O3S2/c1-4-13-33-26(32-16-19-7-11-22(37-3)12-8-19)23(18(2)24(15-31)27(33)35)14-25-28(36)34(29(38)39-25)17-20-5-9-21(30)10-6-20/h5-12,14,32H,4,13,16-17H2,1-3H3/b25-14+
• InChIKey: AYJHRRFGEQYUPY-AFUMVMLFSA-N
• XLogP: 5.60
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.60
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-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 18831681) is 5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is AYJHRRFGEQYUPY-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H27FN4O3S2/c1-4-13-33-26(32-16-19-7-11-22(37-3)12-8-19)23(18(2)24(15-31)27(33)35)14-25-28(36)34(29(38)39-25)17-20-5-9-21(30)10-6-20/h5-12,14,32H,4,13,16-17H2,1-3H3/b25-14+.

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

5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 562.69 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).