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

C26H21Cl2N5O5S2 — CID 4019480

About 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[(3-methyl-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-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 4019480) has the molecular formula C26H21Cl2N5O5S2 and a molecular weight of 618.52 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[(3-methyl-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-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 4019480
• Molecular Formula: C26H21Cl2N5O5S2
• Molecular Weight: 618.52 g/mol
• Exact Mass: 617.04
• IUPAC Name: 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1cc(C=C2SC(=S)N(C)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H21Cl2N5O5S2/c1-30-21-20(23(35)31(2)25(30)36)33(12-14-6-7-15(27)11-16(14)28)24(29-21)38-17-8-5-13(9-18(17)37-4)10-19-22(34)32(3)26(39)40-19/h5-11H,12H2,1-4H3
• InChIKey: NXYVHXOKZOHFGH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 100.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.52
LogP ≤ 5	4.42
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-methyl-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-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione (CID 4019480) is 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[(3-methyl-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-methyl-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-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione is COc1cc(C=C2SC(=S)N(C)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-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione?

The InChIKey is NXYVHXOKZOHFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O5S2/c1-30-21-20(23(35)31(2)25(30)36)33(12-14-6-7-15(27)11-16(14)28)24(29-21)38-17-8-5-13(9-18(17)37-4)10-19-22(34)32(3)26(39)40-19/h5-11H,12H2,1-4H3.

What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-[(3-methyl-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-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 618.52 g/mol, XLogP of 4.42, 6 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-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4019480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).