methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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

C24H27N5O6S2 — CID 6061908

About methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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

methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 6061908) has the molecular formula C24H27N5O6S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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: methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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: 6061908
• Molecular Formula: C24H27N5O6S2
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.14
• IUPAC Name: methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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: COCCCN1C(=O)/C(=C/c2c(N3CCNC(=O)C3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C24H27N5O6S2/c1-14-6-4-8-28-19(14)26-20(27-10-7-25-21(31)16(27)13-18(30)35-3)15(22(28)32)12-17-23(33)29(24(36)37-17)9-5-11-34-2/h4,6,8,12,16H,5,7,9-11,13H2,1-3H3,(H,25,31)/b17-12-
• InChIKey: ZBHCPWYPYHHAKP-ATVHPVEESA-N
• XLogP: 1.11
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 6061908) is methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 COCCCN1C(=O)/C(=C/c2c(N3CCNC(=O)C3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 ZBHCPWYPYHHAKP-ATVHPVEESA-N. The full InChI is InChI=1S/C24H27N5O6S2/c1-14-6-4-8-28-19(14)26-20(27-10-7-25-21(31)16(27)13-18(30)35-3)15(22(28)32)12-17-23(33)29(24(36)37-17)9-5-11-34-2/h4,6,8,12,16H,5,7,9-11,13H2,1-3H3,(H,25,31)/b17-12-.

What are the key properties of methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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?

methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 545.64 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[3-[(Z)-[3-(3-methoxypropyl)-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 6061908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).