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

C24H27N5O5S2 — CID 5125601

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

methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate (PubChem CID 5125601) has the molecular formula C24H27N5O5S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 5125601
• Molecular Formula: C24H27N5O5S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.15
• IUPAC Name: methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
• SMILES: COC(=O)CC1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(CC(C)C)C1=O
• InChI: InChI=1S/C24H27N5O5S2/c1-13(2)12-29-23(33)17(36-24(29)35)10-15-20(26-19-14(3)6-5-8-28(19)22(15)32)27-9-7-25-21(31)16(27)11-18(30)34-4/h5-6,8,10,13,16H,7,9,11-12H2,1-4H3,(H,25,31)
• InChIKey: QIWGBYZDJBGXNI-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	1.73
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 methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate (CID 5125601) is methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate.

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

The canonical SMILES for methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(CC(C)C)C1=O.

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

The InChIKey is QIWGBYZDJBGXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S2/c1-13(2)12-29-23(33)17(36-24(29)35)10-15-20(26-19-14(3)6-5-8-28(19)22(15)32)27-9-7-25-21(31)16(27)11-18(30)34-4/h5-6,8,10,13,16H,7,9,11-12H2,1-4H3,(H,25,31).

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

methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 529.64 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[9-methyl-3-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 5125601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).