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

C26H25N5O4S2 — CID 3737316

About ethyl 4-[3-[(3-benzyl-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-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 3737316) has the molecular formula C26H25N5O4S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is ethyl 4-[3-[(3-benzyl-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-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 3737316
• Molecular Formula: C26H25N5O4S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.13
• IUPAC Name: ethyl 4-[3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=C2SC(=S)N(Cc3ccccc3)C2=O)CC1
• InChI: InChI=1S/C26H25N5O4S2/c1-2-35-25(34)29-14-12-28(13-15-29)22-19(23(32)30-11-7-6-10-21(30)27-22)16-20-24(33)31(26(36)37-20)17-18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3
• InChIKey: GOVSBRVOQIWMOH-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 87.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.37
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': '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-benzyl-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-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 3737316) is ethyl 4-[3-[(3-benzyl-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-benzyl-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-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=C2SC(=S)N(Cc3ccccc3)C2=O)CC1.

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

The InChIKey is GOVSBRVOQIWMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S2/c1-2-35-25(34)29-14-12-28(13-15-29)22-19(23(32)30-11-7-6-10-21(30)27-22)16-20-24(33)31(26(36)37-20)17-18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3.

What are the key properties of ethyl 4-[3-[(3-benzyl-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-benzyl-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 535.65 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(3-benzyl-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 3737316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).