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

C23H27N5O5S3 — CID 5117980

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

3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5117980) has the molecular formula C23H27N5O5S3 and a molecular weight of 549.70 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)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: 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5117980
• Molecular Formula: C23H27N5O5S3
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(N3CCN(CCO)CC3)nc12
• InChI: InChI=1S/C23H27N5O5S3/c1-15-3-2-5-27-19(15)24-20(26-8-6-25(7-9-26)10-11-29)17(21(27)30)13-18-22(31)28(23(34)35-18)16-4-12-36(32,33)14-16/h2-3,5,13,16,29H,4,6-12,14H2,1H3
• InChIKey: FOPHFQPVUWTAJZ-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)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 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5117980) is 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)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 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)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 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(N3CCN(CCO)CC3)nc12.

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

The InChIKey is FOPHFQPVUWTAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S3/c1-15-3-2-5-27-19(15)24-20(26-8-6-25(7-9-26)10-11-29)17(21(27)30)13-18-22(31)28(23(34)35-18)16-4-12-36(32,33)14-16/h2-3,5,13,16,29H,4,6-12,14H2,1H3.

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

3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)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 549.70 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)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 5117980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).