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

C29H35ClN4O2S2 — CID 18831730

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

6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 18831730) has the molecular formula C29H35ClN4O2S2 and a molecular weight of 571.21 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831730
• Molecular Formula: C29H35ClN4O2S2
• Molecular Weight: 571.21 g/mol
• Exact Mass: 570.19
• IUPAC Name: 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCc2ccccc2Cl)SC1=S
• InChI: InChI=1S/C29H35ClN4O2S2/c1-5-8-11-20(7-3)18-34-28(36)25(38-29(34)37)15-22-19(4)23(16-31)27(35)33(14-6-2)26(22)32-17-21-12-9-10-13-24(21)30/h9-10,12-13,15,20,32H,5-8,11,14,17-18H2,1-4H3/b25-15+
• InChIKey: BSBNWKCMIQIKSK-MFKUBSTISA-N
• XLogP: 7.12
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.21
LogP ≤ 5	7.12
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 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 18831730) is 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCc2ccccc2Cl)SC1=S.

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

The InChIKey is BSBNWKCMIQIKSK-MFKUBSTISA-N. The full InChI is InChI=1S/C29H35ClN4O2S2/c1-5-8-11-20(7-3)18-34-28(36)25(38-29(34)37)15-22-19(4)23(16-31)27(35)33(14-6-2)26(22)32-17-21-12-9-10-13-24(21)30/h9-10,12-13,15,20,32H,5-8,11,14,17-18H2,1-4H3/b25-15+.

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

6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 571.21 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).