3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione

C20H14Cl2N2OS2 — CID 135436888

About 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione

3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 135436888) has the molecular formula C20H14Cl2N2OS2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
• PubChem CID: 135436888
• Molecular Formula: C20H14Cl2N2OS2
• Molecular Weight: 433.39 g/mol
• Exact Mass: 431.99
• IUPAC Name: 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
• SMILES: CC1=Nc2ccc(C)cc2/C1=C\c1sc(=S)n(-c2ccc(Cl)cc2Cl)c1O
• InChI: InChI=1S/C20H14Cl2N2OS2/c1-10-3-5-16-14(7-10)13(11(2)23-16)9-18-19(25)24(20(26)27-18)17-6-4-12(21)8-15(17)22/h3-9,25H,1-2H3/b13-9-
• InChIKey: QZUOFWNNAHQUFW-LCYFTJDESA-N
• XLogP: 7.24
• TPSA: 37.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.39
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?

The IUPAC name of 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione (CID 135436888) is 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?

The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione is CC1=Nc2ccc(C)cc2/C1=C\c1sc(=S)n(-c2ccc(Cl)cc2Cl)c1O.

What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?

The InChIKey is QZUOFWNNAHQUFW-LCYFTJDESA-N. The full InChI is InChI=1S/C20H14Cl2N2OS2/c1-10-3-5-16-14(7-10)13(11(2)23-16)9-18-19(25)24(20(26)27-18)17-6-4-12(21)8-15(17)22/h3-9,25H,1-2H3/b13-9-.

What are the key properties of 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?

3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 433.39 g/mol, XLogP of 7.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 135436888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).