6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C27H30N4O4S2 — CID 98150408

About 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 98150408) has the molecular formula C27H30N4O4S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 98150408
• Molecular Formula: C27H30N4O4S2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.17
• IUPAC Name: 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3C[C@@H](C)O[C@H](C)C3)SC2=S)cc1
• InChI: InChI=1S/C27H30N4O4S2/c1-16-14-30(15-17(2)35-16)24-21(18(3)22(13-28)25(32)29(24)4)12-23-26(33)31(27(36)37-23)11-10-19-6-8-20(34-5)9-7-19/h6-9,12,16-17H,10-11,14-15H2,1-5H3/b23-12-/t16-,17-/m1/s1
• InChIKey: UOGHUZCPAUWSFL-YWCAOALCSA-N
• XLogP: 3.63
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 98150408) is 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3C[C@@H](C)O[C@H](C)C3)SC2=S)cc1.

What is the InChIKey of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The InChIKey is UOGHUZCPAUWSFL-YWCAOALCSA-N. The full InChI is InChI=1S/C27H30N4O4S2/c1-16-14-30(15-17(2)35-16)24-21(18(3)22(13-28)25(32)29(24)4)12-23-26(33)31(27(36)37-23)11-10-19-6-8-20(34-5)9-7-19/h6-9,12,16-17H,10-11,14-15H2,1-5H3/b23-12-/t16-,17-/m1/s1.

What are the key properties of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 538.70 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 98150408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).