4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C22H19N5O4S2 — CID 44946105

About 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44946105) has the molecular formula C22H19N5O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44946105
• Molecular Formula: C22H19N5O4S2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.09
• IUPAC Name: 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3ccc(N(C)C)cc3)sc2c1
• InChI: InChI=1S/C22H19N5O4S2/c1-25(2)15-6-4-14(5-7-15)21(28)26(23-13-17-9-11-20(32-17)27(29)30)22-24-18-10-8-16(31-3)12-19(18)33-22/h4-13H,1-3H3/b23-13+
• InChIKey: XPQGQQRGXOREBY-YDZHTSKRSA-N
• XLogP: 5.02
• TPSA: 101.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44946105) is 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The canonical SMILES for 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3ccc(N(C)C)cc3)sc2c1.

What is the InChIKey of 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The InChIKey is XPQGQQRGXOREBY-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H19N5O4S2/c1-25(2)15-6-4-14(5-7-15)21(28)26(23-13-17-9-11-20(32-17)27(29)30)22-24-18-10-8-16(31-3)12-19(18)33-22/h4-13H,1-3H3/b23-13+.

What are the key properties of 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 481.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).