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

C30H33N5O3S2 — CID 44615455

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

(5Z)-3-cyclohexyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44615455) has the molecular formula C30H33N5O3S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-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-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 44615455
• Molecular Formula: C30H33N5O3S2
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.20
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3\SC(=S)N(C4CCCCC4)C3=O)CC2)cc1
• InChI: InChI=1S/C30H33N5O3S2/c1-20-7-6-14-34-26(20)31-27(33-17-15-32(16-18-33)21-10-12-23(38-2)13-11-21)24(28(34)36)19-25-29(37)35(30(39)40-25)22-8-4-3-5-9-22/h6-7,10-14,19,22H,3-5,8-9,15-18H2,1-2H3/b25-19-
• InChIKey: QHGMQYFVAIKZHN-PLRJNAJWSA-N
• XLogP: 4.87
• TPSA: 70.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[4-(4-methoxyphenyl)piperazin-1-yl]-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-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44615455) is (5Z)-3-cyclohexyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-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-[4-(4-methoxyphenyl)piperazin-1-yl]-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-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3\SC(=S)N(C4CCCCC4)C3=O)CC2)cc1.

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

The InChIKey is QHGMQYFVAIKZHN-PLRJNAJWSA-N. The full InChI is InChI=1S/C30H33N5O3S2/c1-20-7-6-14-34-26(20)31-27(33-17-15-32(16-18-33)21-10-12-23(38-2)13-11-21)24(28(34)36)19-25-29(37)35(30(39)40-25)22-8-4-3-5-9-22/h6-7,10-14,19,22H,3-5,8-9,15-18H2,1-2H3/b25-19-.

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

(5Z)-3-cyclohexyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 575.76 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44615455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).