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

C19H15BrN2O5S — CID 41134942

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

methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 41134942) has the molecular formula C19H15BrN2O5S and a molecular weight of 463.31 g/mol. Its IUPAC name is methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• PubChem CID: 41134942
• Molecular Formula: C19H15BrN2O5S
• Molecular Weight: 463.31 g/mol
• Exact Mass: 461.99
• IUPAC Name: methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C19H15BrN2O5S/c1-25-17(23)6-7-22-13-8-14-15(27-10-26-14)9-16(13)28-19(22)21-18(24)11-2-4-12(20)5-3-11/h2-5,8-9H,6-7,10H2,1H3/b21-19-
• InChIKey: NKYRTUBCBDJYEL-VZCXRCSSSA-N
• XLogP: 3.50
• 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	463.31
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 41134942) is methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

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

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

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

The InChIKey is NKYRTUBCBDJYEL-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15BrN2O5S/c1-25-17(23)6-7-22-13-8-14-15(27-10-26-14)9-16(13)28-19(22)21-18(24)11-2-4-12(20)5-3-11/h2-5,8-9H,6-7,10H2,1H3/b21-19-.

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

methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 463.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 41134942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).