5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione

C20H15BrN2O2S2 — CID 137126764

About 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione

5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione (PubChem CID 137126764) has the molecular formula C20H15BrN2O2S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione.

Molecular Properties

• Compound Name: 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione
• PubChem CID: 137126764
• Molecular Formula: C20H15BrN2O2S2
• Molecular Weight: 459.39 g/mol
• Exact Mass: 457.98
• IUPAC Name: 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione
• SMILES: COc1ccc(Cn2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=S)cc1
• InChI: InChI=1S/C20H15BrN2O2S2/c1-25-15-5-2-12(3-6-15)11-23-19(24)18(27-20(23)26)8-13-10-22-17-7-4-14(21)9-16(13)17/h2-10,24H,11H2,1H3
• InChIKey: ZOKGARNJQVMNBO-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 46.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione (CID 137126764) is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione.

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

The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione is COc1ccc(Cn2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=S)cc1.

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

The InChIKey is ZOKGARNJQVMNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S2/c1-25-15-5-2-12(3-6-15)11-23-19(24)18(27-20(23)26)8-13-10-22-17-7-4-14(21)9-16(13)17/h2-10,24H,11H2,1H3.

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

5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione has a molecular weight of 459.39 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 137126764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).