ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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 98171974

About ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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 98171974) has the molecular formula C24H27N5O5S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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: 98171974
• Molecular Formula: C24H27N5O5S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.15
• IUPAC Name: ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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([C@H](C)CC)C1=O
• InChI: InChI=1S/C24H27N5O5S2/c1-4-14(3)29-23(33)17(36-24(29)35)12-15-20(26-18-8-6-7-10-28(18)22(15)32)27-11-9-25-21(31)16(27)13-19(30)34-5-2/h6-8,10,12,14,16H,4-5,9,11,13H2,1-3H3,(H,25,31)/b17-12+/t14-,16+/m1/s1
• InChIKey: JNULUORZABBMIG-QBGPEFOPSA-N
• XLogP: 1.95
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	1.95
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-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate (CID 98171974) is ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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([C@H](C)CC)C1=O.

What is the InChIKey of ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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 JNULUORZABBMIG-QBGPEFOPSA-N. The full InChI is InChI=1S/C24H27N5O5S2/c1-4-14(3)29-23(33)17(36-24(29)35)12-15-20(26-18-8-6-7-10-28(18)22(15)32)27-11-9-25-21(31)16(27)13-19(30)34-5-2/h6-8,10,12,14,16H,4-5,9,11,13H2,1-3H3,(H,25,31)/b17-12+/t14-,16+/m1/s1.

What are the key properties of ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-1-[3-[(E)-[3-[(2R)-butan-2-yl]-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 98171974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).