methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O5S — CID 40509024

IUPACmethyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H20N2O5S/c1-25-15-10-14-17(11-16(15)26-2)28-20(22(14)12-19(24)27-3)21-18(23)9-13-7-5-4-6-8-13/h4-8,10-11H,9,12H2,1-3H3/b21-20-
InChIKeyIJQRKGUKEMARIS-MRCUWXFGSA-N
MW400.46 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40509024) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40509024
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H20N2O5S/c1-25-15-10-14-17(11-16(15)26-2)28-20(22(14)12-19(24)27-3)21-18(23)9-13-7-5-4-6-8-13/h4-8,10-11H,9,12H2,1-3H3/b21-20-
InChIKeyIJQRKGUKEMARIS-MRCUWXFGSA-N
XLogP2.56
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41126978
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 40509023
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979487
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
methyl 2-[2-(furan-2-carbonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508896
ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525125
methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697914
methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937113
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848341
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40509024) is methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccccc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IJQRKGUKEMARIS-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-25-15-10-14-17(11-16(15)26-2)28-20(22(14)12-19(24)27-3)21-18(23)9-13-7-5-4-6-8-13/h4-8,10-11H,9,12H2,1-3H3/b21-20-.
What are the key properties of methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 400.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40509024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).