3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide

C22H24N2O3S3 — CID 41126231

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

3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide (PubChem CID 41126231) has the molecular formula C22H24N2O3S3 and a molecular weight of 460.65 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide
• PubChem CID: 41126231
• Molecular Formula: C22H24N2O3S3
• Molecular Weight: 460.65 g/mol
• Exact Mass: 460.09
• IUPAC Name: 3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide
• SMILES: CSCCn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C22H24N2O3S3/c1-15-3-5-16(6-4-15)29-11-7-21(25)23-22-24(8-12-28-2)17-13-18-19(14-20(17)30-22)27-10-9-26-18/h3-6,13-14H,7-12H2,1-2H3/b23-22-
• InChIKey: JLYIDIJXVZYERS-FCQUAONHSA-N
• XLogP: 4.76
• TPSA: 52.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide (CID 41126231) is 3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide.

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

The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide is CSCCn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is JLYIDIJXVZYERS-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S3/c1-15-3-5-16(6-4-15)29-11-7-21(25)23-22-24(8-12-28-2)17-13-18-19(14-20(17)30-22)27-10-9-26-18/h3-6,13-14H,7-12H2,1-2H3/b23-22-.

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

3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide has a molecular weight of 460.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 41126231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).