methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C26H25N3O6S2 — CID 43979993

About methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979993) has the molecular formula C26H25N3O6S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43979993
• Molecular Formula: C26H25N3O6S2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.12
• IUPAC Name: methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C26H25N3O6S2/c1-16-13-22-23(14-17(16)2)36-26(29(22)15-24(30)35-4)27-25(31)20-7-5-6-8-21(20)28-37(32,33)19-11-9-18(34-3)10-12-19/h5-14,28H,15H2,1-4H3/b27-26-
• InChIKey: NDKGCEQZDZYEDJ-RQZHXJHFSA-N
• XLogP: 4.04
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43979993) is methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is NDKGCEQZDZYEDJ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O6S2/c1-16-13-22-23(14-17(16)2)36-26(29(22)15-24(30)35-4)27-25(31)20-7-5-6-8-21(20)28-37(32,33)19-11-9-18(34-3)10-12-19/h5-14,28H,15H2,1-4H3/b27-26-.

What are the key properties of methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 539.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).