ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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 98145114

About ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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 98145114) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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: 98145114
• Molecular Formula: C25H29N5O5S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O
• InChI: InChI=1S/C25H29N5O5S2/c1-4-35-20(31)14-17-22(32)26-9-12-28(17)21-16(23(33)29-10-6-5-7-19(29)27-21)13-18-24(34)30(25(36)37-18)11-8-15(2)3/h5-7,10,13,15,17H,4,8-9,11-12,14H2,1-3H3,(H,26,32)/b18-13-/t17-/m1/s1
• InChIKey: NAEZCFFYAFEXNM-GFWHJHDHSA-N
• XLogP: 2.20
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	2.20
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-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate (CID 98145114) is ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O.

What is the InChIKey of ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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 NAEZCFFYAFEXNM-GFWHJHDHSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-4-35-20(31)14-17-22(32)26-9-12-28(17)21-16(23(33)29-10-6-5-7-19(29)27-21)13-18-24(34)30(25(36)37-18)11-8-15(2)3/h5-7,10,13,15,17H,4,8-9,11-12,14H2,1-3H3,(H,26,32)/b18-13-/t17-/m1/s1.

What are the key properties of ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R)-1-[3-[(Z)-[3-(3-methylbutyl)-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 98145114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).