4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide

C22H16N4O3S2 — CID 42991308

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide (PubChem CID 42991308) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 42991308
• Molecular Formula: C22H16N4O3S2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.07
• IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
• SMILES: O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(CSc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C22H16N4O3S2/c27-21(25-23-13-17-5-1-3-7-19(17)26(28)29)16-11-9-15(10-12-16)14-30-22-24-18-6-2-4-8-20(18)31-22/h1-13H,14H2,(H,25,27)/b23-13+
• InChIKey: WMYHSNPASNUEGA-YDZHTSKRSA-N
• XLogP: 5.26
• TPSA: 97.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide (CID 42991308) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(CSc2nc3ccccc3s2)cc1.

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

The InChIKey is WMYHSNPASNUEGA-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c27-21(25-23-13-17-5-1-3-7-19(17)26(28)29)16-11-9-15(10-12-16)14-30-22-24-18-6-2-4-8-20(18)31-22/h1-13H,14H2,(H,25,27)/b23-13+.

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

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide has a molecular weight of 448.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 42991308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).