ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

C28H35N3O7S2 — CID 43978765

About ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 43978765) has the molecular formula C28H35N3O7S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• PubChem CID: 43978765
• Molecular Formula: C28H35N3O7S2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.19
• IUPAC Name: ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C28H35N3O7S2/c1-6-36-26(32)11-12-31-22-13-23-24(38-17-37-23)14-25(22)39-28(31)29-27(33)20-7-9-21(10-8-20)40(34,35)30(15-18(2)3)16-19(4)5/h7-10,13-14,18-19H,6,11-12,15-17H2,1-5H3/b29-28-
• InChIKey: UPPOLVNMAGMSED-ZIADKAODSA-N
• XLogP: 4.43
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?

The IUPAC name of ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 43978765) is ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

What is the SMILES notation for ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?

The canonical SMILES for ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?

The InChIKey is UPPOLVNMAGMSED-ZIADKAODSA-N. The full InChI is InChI=1S/C28H35N3O7S2/c1-6-36-26(32)11-12-31-22-13-23-24(38-17-37-23)14-25(22)39-28(31)29-27(33)20-7-9-21(10-8-20)40(34,35)30(15-18(2)3)16-19(4)5/h7-10,13-14,18-19H,6,11-12,15-17H2,1-5H3/b29-28-.

What are the key properties of ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?

ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 589.74 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 43978765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).