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

C27H26ClN5O4S2 — CID 18805287

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

ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 18805287) has the molecular formula C27H26ClN5O4S2 and a molecular weight of 584.12 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 18805287
• Molecular Formula: C27H26ClN5O4S2
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.11
• IUPAC Name: ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)CC1
• InChI: InChI=1S/C27H26ClN5O4S2/c1-3-37-26(36)31-12-10-30(11-13-31)23-19(24(34)32-15-17(2)8-9-22(32)29-23)14-21-25(35)33(27(38)39-21)16-18-6-4-5-7-20(18)28/h4-9,14-15H,3,10-13,16H2,1-2H3/b21-14+
• InChIKey: PWRKHXDZZILJRK-KGENOOAVSA-N
• XLogP: 4.34
• TPSA: 87.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	4.34
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-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 18805287) is ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)CC1.

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

The InChIKey is PWRKHXDZZILJRK-KGENOOAVSA-N. The full InChI is InChI=1S/C27H26ClN5O4S2/c1-3-37-26(36)31-12-10-30(11-13-31)23-19(24(34)32-15-17(2)8-9-22(32)29-23)14-21-25(35)33(27(38)39-21)16-18-6-4-5-7-20(18)28/h4-9,14-15H,3,10-13,16H2,1-2H3/b21-14+.

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

ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 584.12 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(E)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 18805287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).