methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C22H24N2O6S2 — CID 16838217

IUPACmethyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C22H24N2O6S2/c1-14(2)32(27,28)17-8-5-15(6-9-17)11-20(25)23-22-24(13-21(26)30-4)18-10-7-16(29-3)12-19(18)31-22/h5-10,12,14H,11,13H2,1-4H3/b23-22-
InChIKeyXFUXIJNIVAKEPQ-FCQUAONHSA-N
MW476.58 g/mol
LogP2.74
Rot. Bonds7

About methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16838217) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16838217
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Namemethyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C22H24N2O6S2/c1-14(2)32(27,28)17-8-5-15(6-9-17)11-20(25)23-22-24(13-21(26)30-4)18-10-7-16(29-3)12-19(18)31-22/h5-10,12,14H,11,13H2,1-4H3/b23-22-
InChIKeyXFUXIJNIVAKEPQ-FCQUAONHSA-N
XLogP2.74
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838211
ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838232
methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838221
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16838934
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
methyl 2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 16838252
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41126978
ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 16912332
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16838217) is methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XFUXIJNIVAKEPQ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-14(2)32(27,28)17-8-5-15(6-9-17)11-20(25)23-22-24(13-21(26)30-4)18-10-7-16(29-3)12-19(18)31-22/h5-10,12,14H,11,13H2,1-4H3/b23-22-.
What are the key properties of methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 476.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16838217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).