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

C18H14BrN3OS2 — CID 137126657

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

5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 137126657) has the molecular formula C18H14BrN3OS2 and a molecular weight of 432.37 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

• Compound Name: 5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione
• PubChem CID: 137126657
• Molecular Formula: C18H14BrN3OS2
• Molecular Weight: 432.37 g/mol
• Exact Mass: 430.98
• IUPAC Name: 5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione
• SMILES: Cc1ccc(C)n1-n1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=S
• InChI: InChI=1S/C18H14BrN3OS2/c1-10-3-4-11(2)21(10)22-17(23)16(25-18(22)24)7-12-9-20-15-6-5-13(19)8-14(12)15/h3-9,23H,1-2H3
• InChIKey: SZMCQLFVDMORII-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 42.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.37
LogP ≤ 5	5.73
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]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione?

The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione (CID 137126657) is 5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione.

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

The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione is Cc1ccc(C)n1-n1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=S.

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

The InChIKey is SZMCQLFVDMORII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3OS2/c1-10-3-4-11(2)21(10)22-17(23)16(25-18(22)24)7-12-9-20-15-6-5-13(19)8-14(12)15/h3-9,23H,1-2H3.

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

5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 432.37 g/mol, XLogP of 5.73, 2 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]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 137126657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).