7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione

C32H25Cl2N5O5S2 — CID 3913004

About 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione

7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 3913004) has the molecular formula C32H25Cl2N5O5S2 and a molecular weight of 694.62 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 3913004
• Molecular Formula: C32H25Cl2N5O5S2
• Molecular Weight: 694.62 g/mol
• Exact Mass: 693.07
• IUPAC Name: 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1cc(C=C2SC(=S)N(c3ccccc3C)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H25Cl2N5O5S2/c1-17-7-5-6-8-22(17)39-28(40)25(46-32(39)45)14-18-9-12-23(24(13-18)43-4)44-30-35-27-26(29(41)37(3)31(42)36(27)2)38(30)16-19-10-11-20(33)15-21(19)34/h5-15H,16H2,1-4H3
• InChIKey: LVZAAXWQSXLKFB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 100.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.62
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione (CID 3913004) is 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione is COc1cc(C=C2SC(=S)N(c3ccccc3C)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione?

The InChIKey is LVZAAXWQSXLKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2N5O5S2/c1-17-7-5-6-8-22(17)39-28(40)25(46-32(39)45)14-18-9-12-23(24(13-18)43-4)44-30-35-27-26(29(41)37(3)31(42)36(27)2)38(30)16-19-10-11-20(33)15-21(19)34/h5-15H,16H2,1-4H3.

What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione?

7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 694.62 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3913004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).