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

C29H28N4O3S2 — CID 18831128

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

1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 18831128) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 18831128
• Molecular Formula: C29H28N4O3S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.16
• IUPAC Name: 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H28N4O3S2/c1-4-32-26(31-18-21-10-12-22(36-3)13-11-21)23(19(2)24(17-30)27(32)34)16-25-28(35)33(29(37)38-25)15-14-20-8-6-5-7-9-20/h5-13,16,31H,4,14-15,18H2,1-3H3/b25-16+
• InChIKey: AXYIVOWSOFICIP-PCLIKHOPSA-N
• XLogP: 5.11
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.11
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-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 18831128) is 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is AXYIVOWSOFICIP-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-4-32-26(31-18-21-10-12-22(36-3)13-11-21)23(19(2)24(17-30)27(32)34)16-25-28(35)33(29(37)38-25)15-14-20-8-6-5-7-9-20/h5-13,16,31H,4,14-15,18H2,1-3H3/b25-16+.

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

1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 544.70 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 18831128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).