methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate

C22H16Cl2N2O5S2 — CID 100755235

About methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate

methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate (PubChem CID 100755235) has the molecular formula C22H16Cl2N2O5S2 and a molecular weight of 523.42 g/mol. Its IUPAC name is methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate
• PubChem CID: 100755235
• Molecular Formula: C22H16Cl2N2O5S2
• Molecular Weight: 523.42 g/mol
• Exact Mass: 521.99
• IUPAC Name: methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate
• SMILES: COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)ccc1Cl
• InChI: InChI=1S/C22H16Cl2N2O5S2/c1-31-21(27)16-10-14(6-8-18(16)24)25-33(29,30)15-7-9-19-20(11-15)32-22(28)26(19)12-13-4-2-3-5-17(13)23/h2-11,25H,12H2,1H3
• InChIKey: ZURCPBQYTIIYJV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 94.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate (CID 100755235) is methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)ccc1Cl.

What is the InChIKey of methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate?

The InChIKey is ZURCPBQYTIIYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O5S2/c1-31-21(27)16-10-14(6-8-18(16)24)25-33(29,30)15-7-9-19-20(11-15)32-22(28)26(19)12-13-4-2-3-5-17(13)23/h2-11,25H,12H2,1H3.

What are the key properties of methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate?

methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate has a molecular weight of 523.42 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate is sourced from PubChem (CID 100755235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).