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

C25H31N5O5S2 — CID 3452779

About ethyl 4-[3-[[3-(3-ethoxypropyl)-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-[[3-(3-ethoxypropyl)-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 3452779) has the molecular formula C25H31N5O5S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is ethyl 4-[3-[[3-(3-ethoxypropyl)-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-[[3-(3-ethoxypropyl)-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: 3452779
• Molecular Formula: C25H31N5O5S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.18
• IUPAC Name: ethyl 4-[3-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCOCCCN1C(=O)C(=Cc2c(N3CCN(C(=O)OCC)CC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C25H31N5O5S2/c1-4-34-15-7-10-30-23(32)19(37-25(30)36)16-18-21(26-20-17(3)8-6-9-29(20)22(18)31)27-11-13-28(14-12-27)24(33)35-5-2/h6,8-9,16H,4-5,7,10-15H2,1-3H3
• InChIKey: ZCPMJJSSYCUKBJ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 96.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	2.91
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 ethyl 4-[3-[[3-(3-ethoxypropyl)-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-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 3452779) is ethyl 4-[3-[[3-(3-ethoxypropyl)-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-[[3-(3-ethoxypropyl)-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-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is CCOCCCN1C(=O)C(=Cc2c(N3CCN(C(=O)OCC)CC3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of ethyl 4-[3-[[3-(3-ethoxypropyl)-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 ZCPMJJSSYCUKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S2/c1-4-34-15-7-10-30-23(32)19(37-25(30)36)16-18-21(26-20-17(3)8-6-9-29(20)22(18)31)27-11-13-28(14-12-27)24(33)35-5-2/h6,8-9,16H,4-5,7,10-15H2,1-3H3.

What are the key properties of ethyl 4-[3-[[3-(3-ethoxypropyl)-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-[[3-(3-ethoxypropyl)-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 545.69 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[3-(3-ethoxypropyl)-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 3452779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).