N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

C29H19N5O4S2 — CID 3894579

About N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (PubChem CID 3894579) has the molecular formula C29H19N5O4S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
• PubChem CID: 3894579
• Molecular Formula: C29H19N5O4S2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.09
• IUPAC Name: N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
• SMILES: O=C(Cn1c2ccccc2c(=O)c2ccccc21)NN=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H19N5O4S2/c35-27(17-33-22-10-4-1-7-19(22)28(36)20-8-2-5-11-23(20)33)32-30-16-18-13-14-26(24(15-18)34(37)38)40-29-31-21-9-3-6-12-25(21)39-29/h1-16H,17H2,(H,32,35)
• InChIKey: HUHDFULZZUYTIU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (CID 3894579) is N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is O=C(Cn1c2ccccc2c(=O)c2ccccc21)NN=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The InChIKey is HUHDFULZZUYTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N5O4S2/c35-27(17-33-22-10-4-1-7-19(22)28(36)20-8-2-5-11-23(20)33)32-30-16-18-13-14-26(24(15-18)34(37)38)40-29-31-21-9-3-6-12-25(21)39-29/h1-16H,17H2,(H,32,35).

What are the key properties of N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide has a molecular weight of 565.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is sourced from PubChem (CID 3894579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).