methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C24H20ClN3O6S2 — CID 121045005

About methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 121045005) has the molecular formula C24H20ClN3O6S2 and a molecular weight of 546.03 g/mol. Its IUPAC name is methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121045005
• Molecular Formula: C24H20ClN3O6S2
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.05
• IUPAC Name: methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2cc(OC)ccc21
• InChI: InChI=1S/C24H20ClN3O6S2/c1-33-18-9-12-20-21(13-18)35-24(28(20)14-22(29)34-2)26-23(30)15-3-7-17(8-4-15)27-36(31,32)19-10-5-16(25)6-11-19/h3-13,27H,14H2,1-2H3/b26-24-
• InChIKey: FNAXSPONTOMFDN-LCUIJRPUSA-N
• XLogP: 4.08
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 121045005) is methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2cc(OC)ccc21.

What is the InChIKey of methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FNAXSPONTOMFDN-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H20ClN3O6S2/c1-33-18-9-12-20-21(13-18)35-24(28(20)14-22(29)34-2)26-23(30)15-3-7-17(8-4-15)27-36(31,32)19-10-5-16(25)6-11-19/h3-13,27H,14H2,1-2H3/b26-24-.

What are the key properties of methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 546.03 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121045005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).