N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine

C21H15N5O6S — CID 5334769

About N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 5334769) has the molecular formula C21H15N5O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
• PubChem CID: 5334769
• Molecular Formula: C21H15N5O6S
• Molecular Weight: 465.45 g/mol
• Exact Mass: 465.07
• IUPAC Name: N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
• SMILES: COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H15N5O6S/c1-31-19-10-13(12-22-24-21-23-15-4-2-3-5-20(15)33-21)6-8-18(19)32-17-9-7-14(25(27)28)11-16(17)26(29)30/h2-12H,1H3,(H,23,24)/b22-12+
• InChIKey: BDFWCGUATAKYNK-WSDLNYQXSA-N
• XLogP: 5.36
• TPSA: 142.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 5334769) is N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine is COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The InChIKey is BDFWCGUATAKYNK-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N5O6S/c1-31-19-10-13(12-22-24-21-23-15-4-2-3-5-20(15)33-21)6-8-18(19)32-17-9-7-14(25(27)28)11-16(17)26(29)30/h2-12H,1H3,(H,23,24)/b22-12+.

What are the key properties of N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine?

N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 465.45 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 5334769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).