3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole

C23H25NS2 — CID 89484361

About 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole

3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole (PubChem CID 89484361) has the molecular formula C23H25NS2 and a molecular weight of 379.59 g/mol. Its IUPAC name is 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole
• PubChem CID: 89484361
• Molecular Formula: C23H25NS2
• Molecular Weight: 379.59 g/mol
• Exact Mass: 379.14
• IUPAC Name: 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole
• SMILES: C=C(C=CC=C1Sc2ccccc2N1CCCC)Sc1ccccc1C
• InChI: InChI=1S/C23H25NS2/c1-4-5-17-24-20-13-7-9-15-22(20)26-23(24)16-10-12-19(3)25-21-14-8-6-11-18(21)2/h6-16H,3-5,17H2,1-2H3
• InChIKey: PITIIMUGSLZXQJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.59
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole?

The IUPAC name of 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole (CID 89484361) is 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole?

The canonical SMILES for 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole is C=C(C=CC=C1Sc2ccccc2N1CCCC)Sc1ccccc1C.

What is the InChIKey of 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole?

The InChIKey is PITIIMUGSLZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NS2/c1-4-5-17-24-20-13-7-9-15-22(20)26-23(24)16-10-12-19(3)25-21-14-8-6-11-18(21)2/h6-16H,3-5,17H2,1-2H3.

What are the key properties of 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole?

3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole has a molecular weight of 379.59 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-[4-(2-methylphenyl)sulfanylpenta-2,4-dienylidene]-1,3-benzothiazole is sourced from PubChem (CID 89484361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).