ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate

C24H27N5O6S3 — CID 18805265

About ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 18805265) has the molecular formula C24H27N5O6S3 and a molecular weight of 577.71 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 18805265
• Molecular Formula: C24H27N5O6S3
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.11
• IUPAC Name: ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)CC1
• InChI: InChI=1S/C24H27N5O6S3/c1-3-35-23(32)27-10-8-26(9-11-27)20-17(21(30)28-7-4-5-15(2)19(28)25-20)13-18-22(31)29(24(36)37-18)16-6-12-38(33,34)14-16/h4-5,7,13,16H,3,6,8-12,14H2,1-2H3/b18-13+
• InChIKey: KJUHAHIHSKLMND-QGOAFFKASA-N
• XLogP: 1.67
• TPSA: 121.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	0
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 ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 18805265) is ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)CC1.

What is the InChIKey of ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is KJUHAHIHSKLMND-QGOAFFKASA-N. The full InChI is InChI=1S/C24H27N5O6S3/c1-3-35-23(32)27-10-8-26(9-11-27)20-17(21(30)28-7-4-5-15(2)19(28)25-20)13-18-22(31)29(24(36)37-18)16-6-12-38(33,34)14-16/h4-5,7,13,16H,3,6,8-12,14H2,1-2H3/b18-13+.

What are the key properties of ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 577.71 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 18805265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).