methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C22H22N2O5S2 — CID 41127135

About methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41127135) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41127135
• Molecular Formula: C22H22N2O5S2
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.10
• IUPAC Name: methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C22H22N2O5S2/c1-13(2)30-15-6-4-14(5-7-15)21(26)23-22-24(12-20(25)27-3)16-10-17-18(11-19(16)31-22)29-9-8-28-17/h4-7,10-11,13H,8-9,12H2,1-3H3/b23-22-
• InChIKey: UALXNDZVMAQGGU-FCQUAONHSA-N
• XLogP: 3.89
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41127135) is methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is UALXNDZVMAQGGU-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-13(2)30-15-6-4-14(5-7-15)21(26)23-22-24(12-20(25)27-3)16-10-17-18(11-19(16)31-22)29-9-8-28-17/h4-7,10-11,13H,8-9,12H2,1-3H3/b23-22-.

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

methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 458.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41127135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).