(5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H28N4O3S2 — CID 6049832

About (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6049832) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6049832
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O
• InChI: InChI=1S/C23H28N4O3S2/c1-3-15(13-28)24-19-17(21(29)26-11-7-8-14(2)20(26)25-19)12-18-22(30)27(23(31)32-18)16-9-5-4-6-10-16/h7-8,11-12,15-16,24,28H,3-6,9-10,13H2,1-2H3/b18-12-
• InChIKey: XUIAEMSBVNRREY-PDGQHHTCSA-N
• XLogP: 3.72
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
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 (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6049832) is (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O.

What is the InChIKey of (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XUIAEMSBVNRREY-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-3-15(13-28)24-19-17(21(29)26-11-7-8-14(2)20(26)25-19)12-18-22(30)27(23(31)32-18)16-9-5-4-6-10-16/h7-8,11-12,15-16,24,28H,3-6,9-10,13H2,1-2H3/b18-12-.

What are the key properties of (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 472.64 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6049832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).