4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione

C20H16N2OS2 — CID 135783846

About 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione

4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione (PubChem CID 135783846) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione.

Molecular Properties

• Compound Name: 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
• PubChem CID: 135783846
• Molecular Formula: C20H16N2OS2
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.07
• IUPAC Name: 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
• SMILES: C[C@H](c1ccccc1)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
• InChI: InChI=1S/C20H16N2OS2/c1-13(14-7-3-2-4-8-14)22-19(23)18(25-20(22)24)11-15-12-21-17-10-6-5-9-16(15)17/h2-13,23H,1H3/b15-11+/t13-/m1/s1
• InChIKey: ZEXYVVIEWKZJFX-WDGDVPDHSA-N
• XLogP: 5.85
• TPSA: 37.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.50
LogP ≤ 5	5.85
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 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione?

The IUPAC name of 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione (CID 135783846) is 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione.

What is the SMILES notation for 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione?

The canonical SMILES for 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione is C[C@H](c1ccccc1)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.

What is the InChIKey of 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione?

The InChIKey is ZEXYVVIEWKZJFX-WDGDVPDHSA-N. The full InChI is InChI=1S/C20H16N2OS2/c1-13(14-7-3-2-4-8-14)22-19(23)18(25-20(22)24)11-15-12-21-17-10-6-5-9-16(15)17/h2-13,23H,1H3/b15-11+/t13-/m1/s1.

What are the key properties of 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione?

4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione has a molecular weight of 364.50 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135783846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).