methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C24H19Cl2N3O5S2 — CID 43942200

About methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942200) has the molecular formula C24H19Cl2N3O5S2 and a molecular weight of 564.47 g/mol. Its IUPAC name is methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942200
• Molecular Formula: C24H19Cl2N3O5S2
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.01
• IUPAC Name: methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C24H19Cl2N3O5S2/c1-14-7-9-15(10-8-14)36(32,33)28-18-6-4-3-5-16(18)23(31)27-24-29(13-20(30)34-2)22-19(35-24)12-11-17(25)21(22)26/h3-12,28H,13H2,1-2H3/b27-24-
• InChIKey: DKJAXCWDFCNZDB-PNHLSOANSA-N
• XLogP: 5.03
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43942200) is methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2ccc(Cl)c(Cl)c21.

What is the InChIKey of methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is DKJAXCWDFCNZDB-PNHLSOANSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5S2/c1-14-7-9-15(10-8-14)36(32,33)28-18-6-4-3-5-16(18)23(31)27-24-29(13-20(30)34-2)22-19(35-24)12-11-17(25)21(22)26/h3-12,28H,13H2,1-2H3/b27-24-.

What are the key properties of methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 564.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).