methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

C22H22N2O6S — CID 41135536

About methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 41135536) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• PubChem CID: 41135536
• Molecular Formula: C22H22N2O6S
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.12
• IUPAC Name: methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C22H22N2O6S/c1-13(2)30-15-6-4-14(5-7-15)21(26)23-22-24(9-8-20(25)27-3)16-10-17-18(29-12-28-17)11-19(16)31-22/h4-7,10-11,13H,8-9,12H2,1-3H3/b23-22-
• InChIKey: RZXJQOTZBHPBSV-FCQUAONHSA-N
• XLogP: 3.52
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?

The IUPAC name of methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 41135536) is methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

What is the SMILES notation for methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?

The canonical SMILES for methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?

The InChIKey is RZXJQOTZBHPBSV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-13(2)30-15-6-4-14(5-7-15)21(26)23-22-24(9-8-20(25)27-3)16-10-17-18(29-12-28-17)11-19(16)31-22/h4-7,10-11,13H,8-9,12H2,1-3H3/b23-22-.

What are the key properties of methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?

methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 442.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-(4-propan-2-yloxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 41135536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).