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

C27H35N5O4S2 — CID 3283195

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

ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 3283195) has the molecular formula C27H35N5O4S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 3283195
• Molecular Formula: C27H35N5O4S2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.21
• IUPAC Name: ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCCCCCCCN1C(=O)C(=Cc2c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C27H35N5O4S2/c1-3-5-6-7-8-10-14-32-25(34)21(38-27(32)37)19-20-23(28-22-12-9-11-13-31(22)24(20)33)29-15-17-30(18-16-29)26(35)36-4-2/h9,11-13,19H,3-8,10,14-18H2,1-2H3
• InChIKey: JYPZFEBWJINGDW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 87.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 3283195) is ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is CCCCCCCCN1C(=O)C(=Cc2c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is JYPZFEBWJINGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S2/c1-3-5-6-7-8-10-14-32-25(34)21(38-27(32)37)19-20-23(28-22-12-9-11-13-31(22)24(20)33)29-15-17-30(18-16-29)26(35)36-4-2/h9,11-13,19H,3-8,10,14-18H2,1-2H3.

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

ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 557.74 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3283195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).