2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione

C23H23N5O5S2 — CID 139203744

About 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione

2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione (PubChem CID 139203744) has the molecular formula C23H23N5O5S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione
• PubChem CID: 139203744
• Molecular Formula: C23H23N5O5S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione
• SMILES: CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1.Cn1c(=O)c2c(ncn2C)n(C)c1=O
• InChI: InChI=1S/C15H13NO3S2.C8H10N4O2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2-8H,9H2,1H3,(H,17,18);4H,1-3H3/b10-7+,12-8-
• InChIKey: RXTLQQUFGVCFSZ-ZTSQLAHISA-N
• XLogP: 1.89
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.89
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 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione?

The IUPAC name of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione (CID 139203744) is 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione.

What is the SMILES notation for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione?

The canonical SMILES for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione is CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.

What is the InChIKey of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione?

The InChIKey is RXTLQQUFGVCFSZ-ZTSQLAHISA-N. The full InChI is InChI=1S/C15H13NO3S2.C8H10N4O2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2-8H,9H2,1H3,(H,17,18);4H,1-3H3/b10-7+,12-8-;.

What are the key properties of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione?

2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 513.60 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 139203744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).