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

C24H20ClN3O5S2 — CID 121042994

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

ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121042994) has the molecular formula C24H20ClN3O5S2 and a molecular weight of 530.03 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121042994
• Molecular Formula: C24H20ClN3O5S2
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.05
• IUPAC Name: ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2ccccc21
• InChI: InChI=1S/C24H20ClN3O5S2/c1-2-33-22(29)15-28-20-8-3-4-9-21(20)34-24(28)26-23(30)16-6-5-7-18(14-16)27-35(31,32)19-12-10-17(25)11-13-19/h3-14,27H,2,15H2,1H3/b26-24-
• InChIKey: FRHZXYMTIYNAHH-LCUIJRPUSA-N
• XLogP: 4.46
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121042994) is ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2ccccc21.

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

The InChIKey is FRHZXYMTIYNAHH-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2/c1-2-33-22(29)15-28-20-8-3-4-9-21(20)34-24(28)26-23(30)16-6-5-7-18(14-16)27-35(31,32)19-12-10-17(25)11-13-19/h3-14,27H,2,15H2,1H3/b26-24-.

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

ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 530.03 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121042994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).