methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C23H24N4O8S2 — CID 16851411

About methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851411) has the molecular formula C23H24N4O8S2 and a molecular weight of 548.60 g/mol. Its IUPAC name is methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16851411
• Molecular Formula: C23H24N4O8S2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.10
• IUPAC Name: methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C23H24N4O8S2/c1-14-11-25(12-15(2)35-14)37(32,33)18-7-4-16(5-8-18)22(29)24-23-26(13-21(28)34-3)19-10-17(27(30)31)6-9-20(19)36-23/h4-10,14-15H,11-13H2,1-3H3/b24-23-
• InChIKey: YOTZYBYCHKMZQP-VHXPQNKSSA-N
• XLogP: 2.32
• TPSA: 150.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851411) is methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2ccc([N+](=O)[O-])cc21.

What is the InChIKey of methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is YOTZYBYCHKMZQP-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N4O8S2/c1-14-11-25(12-15(2)35-14)37(32,33)18-7-4-16(5-8-18)22(29)24-23-26(13-21(28)34-3)19-10-17(27(30)31)6-9-20(19)36-23/h4-10,14-15H,11-13H2,1-3H3/b24-23-.

What are the key properties of methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 548.60 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).