N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

C21H14I2N4O3S — CID 21370366

About N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 21370366) has the molecular formula C21H14I2N4O3S and a molecular weight of 656.24 g/mol. Its IUPAC name is N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• PubChem CID: 21370366
• Molecular Formula: C21H14I2N4O3S
• Molecular Weight: 656.24 g/mol
• Exact Mass: 655.89
• IUPAC Name: N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• SMILES: O=[N+]([O-])c1ccc(COc2c(I)cc(/C=N/Nc3nc4ccccc4s3)cc2I)cc1
• InChI: InChI=1S/C21H14I2N4O3S/c22-16-9-14(11-24-26-21-25-18-3-1-2-4-19(18)31-21)10-17(23)20(16)30-12-13-5-7-15(8-6-13)27(28)29/h1-11H,12H2,(H,25,26)/b24-11+
• InChIKey: IZXZBDCLTZWXRF-BHGWPJFGSA-N
• XLogP: 6.44
• TPSA: 89.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.24
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 21370366) is N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc(COc2c(I)cc(/C=N/Nc3nc4ccccc4s3)cc2I)cc1.

What is the InChIKey of N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The InChIKey is IZXZBDCLTZWXRF-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14I2N4O3S/c22-16-9-14(11-24-26-21-25-18-3-1-2-4-19(18)31-21)10-17(23)20(16)30-12-13-5-7-15(8-6-13)27(28)29/h1-11H,12H2,(H,25,26)/b24-11+.

What are the key properties of N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 656.24 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 21370366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).