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

C26H24N2O3S2 — CID 30680594

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

4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide (PubChem CID 30680594) has the molecular formula C26H24N2O3S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
• PubChem CID: 30680594
• Molecular Formula: C26H24N2O3S2
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.12
• IUPAC Name: 4-benzyl-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(Cc3ccccc3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C26H24N2O3S2/c1-32-14-11-28-21-16-22-23(31-13-12-30-22)17-24(21)33-26(28)27-25(29)20-9-7-19(8-10-20)15-18-5-3-2-4-6-18/h2-10,16-17H,11-15H2,1H3/b27-26-
• InChIKey: ONWQNNUMHFVZLW-RQZHXJHFSA-N
• XLogP: 5.17
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide (CID 30680594) is 4-benzyl-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-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-benzyl-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(Cc3ccccc3)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is ONWQNNUMHFVZLW-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H24N2O3S2/c1-32-14-11-28-21-16-22-23(31-13-12-30-22)17-24(21)33-26(28)27-25(29)20-9-7-19(8-10-20)15-18-5-3-2-4-6-18/h2-10,16-17H,11-15H2,1H3/b27-26-.

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

4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide has a molecular weight of 476.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 30680594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).