N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C24H20N4O4S2 — CID 4557654

About N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 4557654) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4557654
• Molecular Formula: C24H20N4O4S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.09
• IUPAC Name: N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: CCc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3s2)cc1
• InChI: InChI=1S/C24H20N4O4S2/c1-2-15-3-5-17(6-4-15)26-23(30)14-33-24-27-20-9-7-18(12-22(20)34-24)25-13-16-11-19(28(31)32)8-10-21(16)29/h3-13,29H,2,14H2,1H3,(H,26,30)/b25-13+
• InChIKey: ZVBVVMSBWNLAJC-DHRITJCHSA-N
• XLogP: 5.95
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 4557654) is N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3s2)cc1.

What is the InChIKey of N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ZVBVVMSBWNLAJC-DHRITJCHSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-2-15-3-5-17(6-4-15)26-23(30)14-33-24-27-20-9-7-18(12-22(20)34-24)25-13-16-11-19(28(31)32)8-10-21(16)29/h3-13,29H,2,14H2,1H3,(H,26,30)/b25-13+.

What are the key properties of N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4557654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).