N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H17N3O3S2 — CID 44944399

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 44944399) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 44944399
• Molecular Formula: C22H17N3O3S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.07
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
• InChI: InChI=1S/C22H17N3O3S2/c1-14-4-6-17-20(11-14)30-22(24-17)25(23-13-16-3-2-10-29-16)21(26)15-5-7-18-19(12-15)28-9-8-27-18/h2-7,10-13H,8-9H2,1H3/b23-13+
• InChIKey: CYWSFHINELXSTF-YDZHTSKRSA-N
• XLogP: 5.12
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 44944399) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc4c(c3)OCCO4)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is CYWSFHINELXSTF-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-14-4-6-17-20(11-14)30-22(24-17)25(23-13-16-3-2-10-29-16)21(26)15-5-7-18-19(12-15)28-9-8-27-18/h2-7,10-13H,8-9H2,1H3/b23-13+.

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 44944399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).