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

C25H22N2O3S2 — CID 30680592

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

N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide (PubChem CID 30680592) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide
• PubChem CID: 30680592
• Molecular Formula: C25H22N2O3S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.11
• IUPAC Name: N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide
• SMILES: CSCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C25H22N2O3S2/c1-31-14-11-27-20-15-21-22(30-13-12-29-21)16-23(20)32-25(27)26-24(28)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3/b26-25-
• InChIKey: MYQTVCSAZCPALP-QPLCGJKRSA-N
• XLogP: 5.25
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide (CID 30680592) is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide.

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

The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide is CSCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is MYQTVCSAZCPALP-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c1-31-14-11-27-20-15-21-22(30-13-12-29-21)16-23(20)32-25(27)26-24(28)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3/b26-25-.

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

N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide has a molecular weight of 462.60 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide is sourced from PubChem (CID 30680592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).