N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C22H19N3O2S — CID 8609208

About N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 8609208) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 8609208
• Molecular Formula: C22H19N3O2S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.12
• IUPAC Name: N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1ccc(C(=O)N(/N=C\c2ccco2)c2nc3ccc(C)cc3s2)c(C)c1
• InChI: InChI=1S/C22H19N3O2S/c1-14-6-8-18(16(3)11-14)21(26)25(23-13-17-5-4-10-27-17)22-24-19-9-7-15(2)12-20(19)28-22/h4-13H,1-3H3/b23-13-
• InChIKey: XFIJCKMMKXHOED-QRVIBDJDSA-N
• XLogP: 5.50
• TPSA: 58.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 8609208) is N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc(C(=O)N(/N=C\c2ccco2)c2nc3ccc(C)cc3s2)c(C)c1.

What is the InChIKey of N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is XFIJCKMMKXHOED-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-6-8-18(16(3)11-14)21(26)25(23-13-17-5-4-10-27-17)22-24-19-9-7-15(2)12-20(19)28-22/h4-13H,1-3H3/b23-13-.

What are the key properties of N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 389.48 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 8609208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).