N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H22N2O3S — CID 43943200

About N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43943200) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43943200
• Molecular Formula: C22H22N2O3S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.14
• IUPAC Name: N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C22H22N2O3S/c1-5-10-24-16-12-13(2)11-14(3)20(16)28-22(24)23-21(25)19-15(4)26-17-8-6-7-9-18(17)27-19/h5-9,11-12,15,19H,1,10H2,2-4H3/b23-22-
• InChIKey: UZACQPQAQRUIEH-FCQUAONHSA-N
• XLogP: 4.16
• 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	394.50
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43943200) is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C=CCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2c(C)cc(C)cc21.

What is the InChIKey of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is UZACQPQAQRUIEH-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-5-10-24-16-12-13(2)11-14(3)20(16)28-22(24)23-21(25)19-15(4)26-17-8-6-7-9-18(17)27-19/h5-9,11-12,15,19H,1,10H2,2-4H3/b23-22-.

What are the key properties of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43943200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).