ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate

C23H25N5O5S2 — CID 117064803

About ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate (PubChem CID 117064803) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 117064803
• Molecular Formula: C23H25N5O5S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.13
• IUPAC Name: ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
• SMILES: CCOC(=O)CC1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O
• InChI: InChI=1S/C23H25N5O5S2/c1-4-26-22(32)16(35-23(26)34)11-14-19(25-18-13(3)7-6-9-28(18)21(14)31)27-10-8-24-20(30)15(27)12-17(29)33-5-2/h6-7,9,11,15H,4-5,8,10,12H2,1-3H3,(H,24,30)/b16-11+
• InChIKey: AMZFJNMGTHMAMT-LFIBNONCSA-N
• XLogP: 1.48
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate (CID 117064803) is ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O.

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

The InChIKey is AMZFJNMGTHMAMT-LFIBNONCSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-4-26-22(32)16(35-23(26)34)11-14-19(25-18-13(3)7-6-9-28(18)21(14)31)27-10-8-24-20(30)15(27)12-17(29)33-5-2/h6-7,9,11,15H,4-5,8,10,12H2,1-3H3,(H,24,30)/b16-11+.

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

ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 515.62 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[3-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 117064803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).