ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate

C28H29N5O4S2 — CID 3285307

About ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 3285307) has the molecular formula C28H29N5O4S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 3285307
• Molecular Formula: C28H29N5O4S2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.17
• IUPAC Name: ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nc3ccc(C)cn3c(=O)c2C=C2SC(=S)N(CCc3ccccc3)C2=O)CC1
• InChI: InChI=1S/C28H29N5O4S2/c1-3-37-27(36)31-15-13-30(14-16-31)24-21(25(34)33-18-19(2)9-10-23(33)29-24)17-22-26(35)32(28(38)39-22)12-11-20-7-5-4-6-8-20/h4-10,17-18H,3,11-16H2,1-2H3
• InChIKey: JTQKSXCGHMQGAG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 87.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	3.73
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-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 3285307) is ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccc(C)cn3c(=O)c2C=C2SC(=S)N(CCc3ccccc3)C2=O)CC1.

What is the InChIKey of ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is JTQKSXCGHMQGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S2/c1-3-37-27(36)31-15-13-30(14-16-31)24-21(25(34)33-18-19(2)9-10-23(33)29-24)17-22-26(35)32(28(38)39-22)12-11-20-7-5-4-6-8-20/h4-10,17-18H,3,11-16H2,1-2H3.

What are the key properties of ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 563.71 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[7-methyl-4-oxo-3-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3285307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).