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

C23H20N4O6S2 — CID 44944832

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

3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44944832) has the molecular formula C23H20N4O6S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44944832
• Molecular Formula: C23H20N4O6S2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.08
• IUPAC Name: 3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: COc1cc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(C)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C23H20N4O6S2/c1-13-5-7-16-19(9-13)35-23(25-16)26(24-12-15-6-8-20(34-15)27(29)30)22(28)14-10-17(31-2)21(33-4)18(11-14)32-3/h5-12H,1-4H3/b24-12+
• InChIKey: LTGZJGHSUBKUFC-WYMPLXKRSA-N
• XLogP: 5.28
• TPSA: 116.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
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 3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44944832) is 3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is COc1cc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(C)cc3s2)cc(OC)c1OC.

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

The InChIKey is LTGZJGHSUBKUFC-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H20N4O6S2/c1-13-5-7-16-19(9-13)35-23(25-16)26(24-12-15-6-8-20(34-15)27(29)30)22(28)14-10-17(31-2)21(33-4)18(11-14)32-3/h5-12H,1-4H3/b24-12+.

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

3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 512.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44944832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).