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

C22H23N5O4S2 — CID 6079199

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

ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 6079199) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 6079199
• Molecular Formula: C22H23N5O4S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.12
• IUPAC Name: ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: C=CCN1C(=O)/C(=C/c2c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C22H23N5O4S2/c1-3-8-27-20(29)16(33-22(27)32)14-15-18(23-17-7-5-6-9-26(17)19(15)28)24-10-12-25(13-11-24)21(30)31-4-2/h3,5-7,9,14H,1,4,8,10-13H2,2H3/b16-14-
• InChIKey: GCORCNQLMOAJKS-PEZBUJJGSA-N
• XLogP: 2.36
• TPSA: 87.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.36
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': 'isolated_alkene', '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-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 6079199) is ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-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-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is C=CCN1C(=O)/C(=C/c2c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is GCORCNQLMOAJKS-PEZBUJJGSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-3-8-27-20(29)16(33-22(27)32)14-15-18(23-17-7-5-6-9-26(17)19(15)28)24-10-12-25(13-11-24)21(30)31-4-2/h3,5-7,9,14H,1,4,8,10-13H2,2H3/b16-14-.

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

ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 6079199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).