N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C24H21N3O2S — CID 44944323

About N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 44944323) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 44944323
• Molecular Formula: C24H21N3O2S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.14
• IUPAC Name: N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccco3)C(=O)c3ccc4c(c3)CCCC4)sc2c1
• InChI: InChI=1S/C24H21N3O2S/c1-16-8-11-21-22(13-16)30-24(26-21)27(25-15-20-7-4-12-29-20)23(28)19-10-9-17-5-2-3-6-18(17)14-19/h4,7-15H,2-3,5-6H2,1H3/b25-15+
• InChIKey: MXIGYTJKEZYDTP-MFKUBSTISA-N
• XLogP: 5.76
• TPSA: 58.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	5.76
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-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 44944323) is N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is Cc1ccc2nc(N(/N=C/c3ccco3)C(=O)c3ccc4c(c3)CCCC4)sc2c1.

What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The InChIKey is MXIGYTJKEZYDTP-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-16-8-11-21-22(13-16)30-24(26-21)27(25-15-20-7-4-12-29-20)23(28)19-10-9-17-5-2-3-6-18(17)14-19/h4,7-15H,2-3,5-6H2,1H3/b25-15+.

What are the key properties of N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-furan-2-ylmethylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 44944323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).