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

C25H22FN3O7S2 — CID 121044637

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

methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 121044637) has the molecular formula C25H22FN3O7S2 and a molecular weight of 559.60 g/mol. Its IUPAC name is methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121044637
• Molecular Formula: C25H22FN3O7S2
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.09
• IUPAC Name: methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H22FN3O7S2/c1-34-20-12-19-22(13-21(20)35-2)37-25(29(19)14-23(30)36-3)27-24(31)15-4-8-17(9-5-15)28-38(32,33)18-10-6-16(26)7-11-18/h4-13,28H,14H2,1-3H3/b27-25-
• InChIKey: UORCWWAOXSXNRG-RFBIWTDZSA-N
• XLogP: 3.57
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 121044637) is methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(OC)c(OC)cc21.

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

The InChIKey is UORCWWAOXSXNRG-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H22FN3O7S2/c1-34-20-12-19-22(13-21(20)35-2)37-25(29(19)14-23(30)36-3)27-24(31)15-4-8-17(9-5-15)28-38(32,33)18-10-6-16(26)7-11-18/h4-13,28H,14H2,1-3H3/b27-25-.

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

methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 559.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121044637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).