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

C29H31N5O4S2 — CID 6260748

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

(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6260748) has the molecular formula C29H31N5O4S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6260748
• Molecular Formula: C29H31N5O4S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.18
• IUPAC Name: (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(C)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C29H31N5O4S2/c1-4-19(3)34-28(36)24(40-29(34)39)15-21-26(30-25-18(2)6-5-9-33(25)27(21)35)32-12-10-31(11-13-32)16-20-7-8-22-23(14-20)38-17-37-22/h5-9,14-15,19H,4,10-13,16-17H2,1-3H3/b24-15-
• InChIKey: AIXCMDPHFQKVIP-IWIPYMOSSA-N
• XLogP: 4.05
• TPSA: 79.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6260748) is (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is AIXCMDPHFQKVIP-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H31N5O4S2/c1-4-19(3)34-28(36)24(40-29(34)39)15-21-26(30-25-18(2)6-5-9-33(25)27(21)35)32-12-10-31(11-13-32)16-20-7-8-22-23(14-20)38-17-37-22/h5-9,14-15,19H,4,10-13,16-17H2,1-3H3/b24-15-.

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

(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 577.73 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6260748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).