1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

C27H38N4O3S2 — CID 6317271

About 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (PubChem CID 6317271) has the molecular formula C27H38N4O3S2 and a molecular weight of 530.76 g/mol. Its IUPAC name is 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317271
• Molecular Formula: C27H38N4O3S2
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.24
• IUPAC Name: 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCOCC2)SC1=S
• InChI: InChI=1S/C27H38N4O3S2/c1-5-8-10-20(7-3)18-31-26(33)23(36-27(31)35)16-21-19(4)22(17-28)25(32)30(11-9-6-2)24(21)29-12-14-34-15-13-29/h16,20H,5-15,18H2,1-4H3/b23-16-
• InChIKey: ONTZTJPZTFIYDY-KQWNVCNZSA-N
• XLogP: 5.08
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
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-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (CID 6317271) is 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCOCC2)SC1=S.

What is the InChIKey of 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The InChIKey is ONTZTJPZTFIYDY-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H38N4O3S2/c1-5-8-10-20(7-3)18-31-26(33)23(36-27(31)35)16-21-19(4)22(17-28)25(32)30(11-9-6-2)24(21)29-12-14-34-15-13-29/h16,20H,5-15,18H2,1-4H3/b23-16-.

What are the key properties of 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile has a molecular weight of 530.76 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).