ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

C25H31N3O6S2 — CID 43941510

About ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941510) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941510
• Molecular Formula: C25H31N3O6S2
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.17
• IUPAC Name: ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C25H31N3O6S2/c1-5-15-27(16-6-2)36(31,32)19-13-11-18(12-14-19)24(30)26-25-28(17-22(29)34-7-3)23-20(33-4)9-8-10-21(23)35-25/h8-14H,5-7,15-17H2,1-4H3/b26-25-
• InChIKey: LTQTVYDADPMYRO-QPLCGJKRSA-N
• XLogP: 3.83
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (CID 43941510) is ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is LTQTVYDADPMYRO-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O6S2/c1-5-15-27(16-6-2)36(31,32)19-13-11-18(12-14-19)24(30)26-25-28(17-22(29)34-7-3)23-20(33-4)9-8-10-21(23)35-25/h8-14H,5-7,15-17H2,1-4H3/b26-25-.

What are the key properties of ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 533.67 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).