methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate

C25H29N5O5S2 — CID 98150578

About methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate (PubChem CID 98150578) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 98150578
• Molecular Formula: C25H29N5O5S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
• SMILES: CCCCCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C25H29N5O5S2/c1-4-5-6-10-30-24(34)18(37-25(30)36)13-16-21(27-20-15(2)8-7-11-29(20)23(16)33)28-12-9-26-22(32)17(28)14-19(31)35-3/h7-8,11,13,17H,4-6,9-10,12,14H2,1-3H3,(H,26,32)/b18-13-/t17-/m0/s1
• InChIKey: MXAHZVQGDVBNLG-XIDKLXSXSA-N
• XLogP: 2.26
• 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	2.26
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': '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-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate (CID 98150578) is methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate.

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

The canonical SMILES for methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate is CCCCCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is MXAHZVQGDVBNLG-XIDKLXSXSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-4-5-6-10-30-24(34)18(37-25(30)36)13-16-21(27-20-15(2)8-7-11-29(20)23(16)33)28-12-9-26-22(32)17(28)14-19(31)35-3/h7-8,11,13,17H,4-6,9-10,12,14H2,1-3H3,(H,26,32)/b18-13-/t17-/m0/s1.

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

methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 543.67 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 98150578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).