methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

C20H15N3O5S2 — CID 41135612

About methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 41135612) has the molecular formula C20H15N3O5S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• PubChem CID: 41135612
• Molecular Formula: C20H15N3O5S2
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.05
• IUPAC Name: methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C20H15N3O5S2/c1-26-18(24)4-5-23-13-7-14-15(28-10-27-14)8-17(13)30-20(23)22-19(25)11-2-3-12-16(6-11)29-9-21-12/h2-3,6-9H,4-5,10H2,1H3/b22-20-
• InChIKey: VBSXBRZKHITVNS-XDOYNYLZSA-N
• XLogP: 3.35
• TPSA: 92.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 41135612) is methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

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

The canonical SMILES for methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc3c(cc21)OCO3.

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

The InChIKey is VBSXBRZKHITVNS-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H15N3O5S2/c1-26-18(24)4-5-23-13-7-14-15(28-10-27-14)8-17(13)30-20(23)22-19(25)11-2-3-12-16(6-11)29-9-21-12/h2-3,6-9H,4-5,10H2,1H3/b22-20-.

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

methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 441.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 41135612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).