methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C20H24N2O5S — CID 43979142

About methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 43979142) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 43979142
• Molecular Formula: C20H24N2O5S
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.14
• IUPAC Name: methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)C2CCCCC2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C20H24N2O5S/c1-25-18(23)7-8-22-14-11-15-16(27-10-9-26-15)12-17(14)28-20(22)21-19(24)13-5-3-2-4-6-13/h11-13H,2-10H2,1H3/b21-20-
• InChIKey: SUDRBABAJCSCBG-MRCUWXFGSA-N
• XLogP: 3.04
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 43979142) is methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)C2CCCCC2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The InChIKey is SUDRBABAJCSCBG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-25-18(23)7-8-22-14-11-15-16(27-10-9-26-15)12-17(14)28-20(22)21-19(24)13-5-3-2-4-6-13/h11-13H,2-10H2,1H3/b21-20-.

What are the key properties of methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 404.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43979142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).