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

C23H24ClN3O6S2 — CID 4250335

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

methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4250335) has the molecular formula C23H24ClN3O6S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4250335
• Molecular Formula: C23H24ClN3O6S2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.08
• IUPAC Name: methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C23H24ClN3O6S2/c1-14-11-26(12-15(2)33-14)35(30,31)18-7-4-16(5-8-18)22(29)25-23-27(13-21(28)32-3)19-9-6-17(24)10-20(19)34-23/h4-10,14-15H,11-13H2,1-3H3/b25-23-
• InChIKey: UCYHTVBWLVADSL-BZZOAKBMSA-N
• XLogP: 3.07
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4250335) is methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(Cl)ccc21.

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

The InChIKey is UCYHTVBWLVADSL-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24ClN3O6S2/c1-14-11-26(12-15(2)33-14)35(30,31)18-7-4-16(5-8-18)22(29)25-23-27(13-21(28)32-3)19-9-6-17(24)10-20(19)34-23/h4-10,14-15H,11-13H2,1-3H3/b25-23-.

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

methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 538.05 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4250335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).