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

C21H18N2O4S — CID 43945785

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

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43945785) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43945785
• Molecular Formula: C21H18N2O4S
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.10
• IUPAC Name: N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: C#CCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc(OC)ccc21
• InChI: InChI=1S/C21H18N2O4S/c1-4-11-23-15-10-9-14(25-3)12-18(15)28-21(23)22-20(24)19-13(2)26-16-7-5-6-8-17(16)27-19/h1,5-10,12-13,19H,11H2,2-3H3/b22-21-
• InChIKey: XSSYEXBPTWYVFE-DQRAZIAOSA-N
• XLogP: 3.00
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43945785) is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C#CCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc(OC)ccc21.

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

The InChIKey is XSSYEXBPTWYVFE-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-4-11-23-15-10-9-14(25-3)12-18(15)28-21(23)22-20(24)19-13(2)26-16-7-5-6-8-17(16)27-19/h1,5-10,12-13,19H,11H2,2-3H3/b22-21-.

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

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43945785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).