ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C25H30N4O7S3 — CID 43983739

About ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983739) has the molecular formula C25H30N4O7S3 and a molecular weight of 594.74 g/mol. Its IUPAC name is ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 43983739
• Molecular Formula: C25H30N4O7S3
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.13
• IUPAC Name: ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C25H30N4O7S3/c1-3-36-23(30)13-15-28-21-12-11-20(38(26,32)33)16-22(21)37-25(28)27-24(31)18-7-9-19(10-8-18)39(34,35)29-14-5-4-6-17(29)2/h7-12,16-17H,3-6,13-15H2,1-2H3,(H2,26,32,33)/b27-25-
• InChIKey: SRBCSTJXRMMFDF-RFBIWTDZSA-N
• XLogP: 2.61
• TPSA: 158.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The IUPAC name of ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983739) is ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The InChIKey is SRBCSTJXRMMFDF-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H30N4O7S3/c1-3-36-23(30)13-15-28-21-12-11-20(38(26,32)33)16-22(21)37-25(28)27-24(31)18-7-9-19(10-8-18)39(34,35)29-14-5-4-6-17(29)2/h7-12,16-17H,3-6,13-15H2,1-2H3,(H2,26,32,33)/b27-25-.

What are the key properties of ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 594.74 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).