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

C27H32N4O4S2 — CID 3767537

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

ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 3767537) has the molecular formula C27H32N4O4S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
• PubChem CID: 3767537
• Molecular Formula: C27H32N4O4S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.19
• IUPAC Name: ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=C2SC(=S)N(C3CCCCC3)C2=O)CC1
• InChI: InChI=1S/C27H32N4O4S2/c1-3-35-26(34)18-11-14-29(15-12-18)23-20(24(32)30-13-7-8-17(2)22(30)28-23)16-21-25(33)31(27(36)37-21)19-9-5-4-6-10-19/h7-8,13,16,18-19H,3-6,9-12,14-15H2,1-2H3
• InChIKey: XCWNKKGHDAZAJX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 84.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.32
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 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate (CID 3767537) is ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=C2SC(=S)N(C3CCCCC3)C2=O)CC1.

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

The InChIKey is XCWNKKGHDAZAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S2/c1-3-35-26(34)18-11-14-29(15-12-18)23-20(24(32)30-13-7-8-17(2)22(30)28-23)16-21-25(33)31(27(36)37-21)19-9-5-4-6-10-19/h7-8,13,16,18-19H,3-6,9-12,14-15H2,1-2H3.

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

ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 540.71 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3767537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).