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

C23H27N5O4S2 — CID 6007980

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

ethyl 4-[3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 6007980) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-[3-(2-methylpropyl)-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-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 6007980
• Molecular Formula: C23H27N5O4S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.15
• IUPAC Name: ethyl 4-[3-[(Z)-[3-(2-methylpropyl)-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)c2/C=C2\SC(=S)N(CC(C)C)C2=O)CC1
• InChI: InChI=1S/C23H27N5O4S2/c1-4-32-22(31)26-11-9-25(10-12-26)19-16(20(29)27-8-6-5-7-18(27)24-19)13-17-21(30)28(14-15(2)3)23(33)34-17/h5-8,13,15H,4,9-12,14H2,1-3H3/b17-13-
• InChIKey: CXFBMSXEDPOWTM-LGMDPLHJSA-N
• XLogP: 2.83
• TPSA: 87.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.83
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-[(Z)-[3-(2-methylpropyl)-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-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 6007980) is ethyl 4-[3-[(Z)-[3-(2-methylpropyl)-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-[(Z)-[3-(2-methylpropyl)-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-[(Z)-[3-(2-methylpropyl)-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)c2/C=C2\SC(=S)N(CC(C)C)C2=O)CC1.

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

The InChIKey is CXFBMSXEDPOWTM-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-4-32-22(31)26-11-9-25(10-12-26)19-16(20(29)27-8-6-5-7-18(27)24-19)13-17-21(30)28(14-15(2)3)23(33)34-17/h5-8,13,15H,4,9-12,14H2,1-3H3/b17-13-.

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

ethyl 4-[3-[(Z)-[3-(2-methylpropyl)-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 501.63 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(Z)-[3-(2-methylpropyl)-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 6007980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).