N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine

C20H16N4O4S — CID 71677334

About N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine

N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine (PubChem CID 71677334) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine
• PubChem CID: 71677334
• Molecular Formula: C20H16N4O4S
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.09
• IUPAC Name: N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine
• SMILES: COc1ccc(-c2ccc(/C=N/Nc3nc4ccc(C)cc4s3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H16N4O4S/c1-12-3-7-16-19(9-12)29-20(22-16)23-21-11-14-5-8-18(28-14)15-6-4-13(27-2)10-17(15)24(25)26/h3-11H,1-2H3,(H,22,23)/b21-11+
• InChIKey: NHJHMZKWFOHJAV-SRZZPIQSSA-N
• XLogP: 5.23
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine (CID 71677334) is N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine is COc1ccc(-c2ccc(/C=N/Nc3nc4ccc(C)cc4s3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine?

The InChIKey is NHJHMZKWFOHJAV-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-12-3-7-16-19(9-12)29-20(22-16)23-21-11-14-5-8-18(28-14)15-6-4-13(27-2)10-17(15)24(25)26/h3-11H,1-2H3,(H,22,23)/b21-11+.

What are the key properties of N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine?

N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine has a molecular weight of 408.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71677334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).