N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H20N2O3S — CID 43978364

About N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43978364) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43978364
• Molecular Formula: C22H20N2O3S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.12
• IUPAC Name: N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: C#CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C22H20N2O3S/c1-4-11-24-16-10-9-15(14(2)3)12-20(16)28-22(24)23-21(25)19-13-26-17-7-5-6-8-18(17)27-19/h1,5-10,12,14,19H,11,13H2,2-3H3/b23-22-
• InChIKey: LGJLWJNKBRGSQW-FCQUAONHSA-N
• XLogP: 3.73
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43978364) is N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C#CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(C(C)C)ccc21.

What is the InChIKey of N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is LGJLWJNKBRGSQW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-4-11-24-16-10-9-15(14(2)3)12-20(16)28-22(24)23-21(25)19-13-26-17-7-5-6-8-18(17)27-19/h1,5-10,12,14,19H,11,13H2,2-3H3/b23-22-.

What are the key properties of N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43978364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).