4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide

C25H20N4OS2 — CID 135576695

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide (PubChem CID 135576695) has the molecular formula C25H20N4OS2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
• PubChem CID: 135576695
• Molecular Formula: C25H20N4OS2
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.11
• IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
• SMILES: Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C25H20N4OS2/c1-16-20(19-6-2-3-7-21(19)27-16)14-26-29-24(30)18-12-10-17(11-13-18)15-31-25-28-22-8-4-5-9-23(22)32-25/h2-14,27H,15H2,1H3,(H,29,30)/b26-14+
• InChIKey: BKEMBDVRYFSFFU-VULFUBBASA-N
• XLogP: 6.14
• TPSA: 70.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide?

The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide (CID 135576695) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide?

The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1.

What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide?

The InChIKey is BKEMBDVRYFSFFU-VULFUBBASA-N. The full InChI is InChI=1S/C25H20N4OS2/c1-16-20(19-6-2-3-7-21(19)27-16)14-26-29-24(30)18-12-10-17(11-13-18)15-31-25-28-22-8-4-5-9-23(22)32-25/h2-14,27H,15H2,1H3,(H,29,30)/b26-14+.

What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide?

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide has a molecular weight of 456.60 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 135576695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).