ethyl 2-[1-[7-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

C25H29N5O5S2 — CID 3654152

About ethyl 2-[1-[7-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

ethyl 2-[1-[7-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 3654152) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is ethyl 2-[1-[7-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: ethyl 2-[1-[7-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: 3654152
• Molecular Formula: C25H29N5O5S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: ethyl 2-[1-[7-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: CCOC(=O)CC1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CC(C)C)C1=O
• InChI: InChI=1S/C25H29N5O5S2/c1-5-35-20(31)11-17-22(32)26-8-9-28(17)21-16(23(33)29-13-15(4)6-7-19(29)27-21)10-18-24(34)30(12-14(2)3)25(36)37-18/h6-7,10,13-14,17H,5,8-9,11-12H2,1-4H3,(H,26,32)
• InChIKey: QXTSSRWHFBTBAF-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	2.12
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-[7-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 ethyl 2-[1-[7-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 3654152) is ethyl 2-[1-[7-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 ethyl 2-[1-[7-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 ethyl 2-[1-[7-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 CCOC(=O)CC1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CC(C)C)C1=O.

What is the InChIKey of ethyl 2-[1-[7-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 QXTSSRWHFBTBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-5-35-20(31)11-17-22(32)26-8-9-28(17)21-16(23(33)29-13-15(4)6-7-19(29)27-21)10-18-24(34)30(12-14(2)3)25(36)37-18/h6-7,10,13-14,17H,5,8-9,11-12H2,1-4H3,(H,26,32).

What are the key properties of ethyl 2-[1-[7-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?

ethyl 2-[1-[7-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 543.67 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[7-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 3654152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).