(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one

C37H47N5O4S2 — CID 18805260

About (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805260) has the molecular formula C37H47N5O4S2 and a molecular weight of 689.95 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805260
• Molecular Formula: C37H47N5O4S2
• Molecular Weight: 689.95 g/mol
• Exact Mass: 689.31
• IUPAC Name: (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C37H47N5O4S2/c1-3-4-5-6-7-8-9-10-11-12-17-41-36(44)32(48-37(41)47)23-29-34(38-33-16-13-27(2)24-42(33)35(29)43)40-20-18-39(19-21-40)25-28-14-15-30-31(22-28)46-26-45-30/h13-16,22-24H,3-12,17-21,25-26H2,1-2H3/b32-23+
• InChIKey: LMZAPYPTTQOKTG-AWSUPERCSA-N
• XLogP: 7.18
• TPSA: 79.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.95
LogP ≤ 5	7.18
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': 'Aliphatic_long_chain', '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 (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805260) is (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S.

What is the InChIKey of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LMZAPYPTTQOKTG-AWSUPERCSA-N. The full InChI is InChI=1S/C37H47N5O4S2/c1-3-4-5-6-7-8-9-10-11-12-17-41-36(44)32(48-37(41)47)23-29-34(38-33-16-13-27(2)24-42(33)35(29)43)40-20-18-39(19-21-40)25-28-14-15-30-31(22-28)46-26-45-30/h13-16,22-24H,3-12,17-21,25-26H2,1-2H3/b32-23+.

What are the key properties of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 689.95 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).