methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C25H29N3O6S2 — CID 98150895

About methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 98150895) has the molecular formula C25H29N3O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 98150895
• Molecular Formula: C25H29N3O6S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.15
• IUPAC Name: methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C25H29N3O6S2/c1-15-10-16(2)23-21(11-15)28(14-22(29)33-5)25(35-23)26-24(30)19-6-8-20(9-7-19)36(31,32)27-12-17(3)34-18(4)13-27/h6-11,17-18H,12-14H2,1-5H3/b26-25-/t17-,18-/m0/s1
• InChIKey: NKKFRXWSDSOJQU-GUBHCJHISA-N
• XLogP: 3.03
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 98150895) is methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c(C)cc(C)cc21.

What is the InChIKey of methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is NKKFRXWSDSOJQU-GUBHCJHISA-N. The full InChI is InChI=1S/C25H29N3O6S2/c1-15-10-16(2)23-21(11-15)28(14-22(29)33-5)25(35-23)26-24(30)19-6-8-20(9-7-19)36(31,32)27-12-17(3)34-18(4)13-27/h6-11,17-18H,12-14H2,1-5H3/b26-25-/t17-,18-/m0/s1.

What are the key properties of methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 531.66 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 98150895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).