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

C21H22N2O3S3 — CID 41126239

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

2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide (PubChem CID 41126239) has the molecular formula C21H22N2O3S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
• PubChem CID: 41126239
• Molecular Formula: C21H22N2O3S3
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.08
• IUPAC Name: 2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
• SMILES: CCSc1ccccc1C(=O)/N=c1\sc2cc3c(cc2n1CCSC)OCCO3
• InChI: InChI=1S/C21H22N2O3S3/c1-3-28-18-7-5-4-6-14(18)20(24)22-21-23(8-11-27-2)15-12-16-17(13-19(15)29-21)26-10-9-25-16/h4-7,12-13H,3,8-11H2,1-2H3/b22-21-
• InChIKey: VHVCCCBCUOXLNU-DQRAZIAOSA-N
• XLogP: 4.69
• TPSA: 52.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide (CID 41126239) is 2-ethylsulfanyl-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 2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide is CCSc1ccccc1C(=O)/N=c1\sc2cc3c(cc2n1CCSC)OCCO3.

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

The InChIKey is VHVCCCBCUOXLNU-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S3/c1-3-28-18-7-5-4-6-14(18)20(24)22-21-23(8-11-27-2)15-12-16-17(13-19(15)29-21)26-10-9-25-16/h4-7,12-13H,3,8-11H2,1-2H3/b22-21-.

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

2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide has a molecular weight of 446.62 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41126239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).