methyl 2-[1-[7-methyl-4-oxo-3-[(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 3764048

About methyl 2-[1-[7-methyl-4-oxo-3-[(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-[1-[7-methyl-4-oxo-3-[(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 3764048) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is methyl 2-[1-[7-methyl-4-oxo-3-[(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-[1-[7-methyl-4-oxo-3-[(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: 3764048
• Molecular Formula: C25H29N5O5S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: methyl 2-[1-[7-methyl-4-oxo-3-[(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(=Cc2c(N3CCNC(=O)C3CC(=O)OC)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C25H29N5O5S2/c1-4-5-6-10-29-24(34)18(37-25(29)36)12-16-21(27-19-8-7-15(2)14-30(19)23(16)33)28-11-9-26-22(32)17(28)13-20(31)35-3/h7-8,12,14,17H,4-6,9-11,13H2,1-3H3,(H,26,32)
• InChIKey: BTSFSKCXRNBBMS-UHFFFAOYSA-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-[1-[7-methyl-4-oxo-3-[(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-[1-[7-methyl-4-oxo-3-[(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 3764048) is methyl 2-[1-[7-methyl-4-oxo-3-[(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-[1-[7-methyl-4-oxo-3-[(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-[1-[7-methyl-4-oxo-3-[(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(=Cc2c(N3CCNC(=O)C3CC(=O)OC)nc3ccc(C)cn3c2=O)SC1=S.

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

What are the key properties of methyl 2-[1-[7-methyl-4-oxo-3-[(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-[1-[7-methyl-4-oxo-3-[(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-[1-[7-methyl-4-oxo-3-[(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 3764048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).