4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide

C21H23N3O5S3 — CID 41126158

About 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide

4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide (PubChem CID 41126158) has the molecular formula C21H23N3O5S3 and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
• PubChem CID: 41126158
• Molecular Formula: C21H23N3O5S3
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.08
• IUPAC Name: 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
• SMILES: CSCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H23N3O5S3/c1-23(2)32(26,27)15-6-4-14(5-7-15)20(25)22-21-24(8-11-30-3)16-12-17-18(13-19(16)31-21)29-10-9-28-17/h4-7,12-13H,8-11H2,1-3H3/b22-21-
• InChIKey: DAUUOCQIRANSKG-DQRAZIAOSA-N
• XLogP: 2.83
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide (CID 41126158) is 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide is CSCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide?

The InChIKey is DAUUOCQIRANSKG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O5S3/c1-23(2)32(26,27)15-6-4-14(5-7-15)20(25)22-21-24(8-11-30-3)16-12-17-18(13-19(16)31-21)29-10-9-28-17/h4-7,12-13H,8-11H2,1-3H3/b22-21-.

What are the key properties of 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide?

4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide has a molecular weight of 493.63 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41126158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).