N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine

C21H12N6O4S3 — CID 6034265

About N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine

N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 6034265) has the molecular formula C21H12N6O4S3 and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
• PubChem CID: 6034265
• Molecular Formula: C21H12N6O4S3
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.01
• IUPAC Name: N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
• SMILES: O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C21H12N6O4S3/c28-26(29)13-6-7-15-19(10-13)32-20(23-15)25-22-11-12-5-8-18(16(9-12)27(30)31)34-21-24-14-3-1-2-4-17(14)33-21/h1-11H,(H,23,25)/b22-11-
• InChIKey: FTNDLLZEIIQPIP-JJFYIABZSA-N
• XLogP: 6.32
• TPSA: 136.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine (CID 6034265) is N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine?

The InChIKey is FTNDLLZEIIQPIP-JJFYIABZSA-N. The full InChI is InChI=1S/C21H12N6O4S3/c28-26(29)13-6-7-15-19(10-13)32-20(23-15)25-22-11-12-5-8-18(16(9-12)27(30)31)34-21-24-14-3-1-2-4-17(14)33-21/h1-11H,(H,23,25)/b22-11-.

What are the key properties of N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine?

N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 508.57 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6034265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).