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

C21H22N2O7S — CID 43979487

IUPACmethyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2OC)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O7S/c1-26-14-7-5-6-8-15(14)30-12-19(24)22-21-23(11-20(25)29-4)13-9-16(27-2)17(28-3)10-18(13)31-21/h5-10H,11-12H2,1-4H3/b22-21-
InChIKeyPRZHGRICPWLCML-DQRAZIAOSA-N
MW446.48 g/mol
LogP2.41
Rot. Bonds8

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

methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979487) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43979487
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namemethyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2OC)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O7S/c1-26-14-7-5-6-8-15(14)30-12-19(24)22-21-23(11-20(25)29-4)13-9-16(27-2)17(28-3)10-18(13)31-21/h5-10H,11-12H2,1-4H3/b22-21-
InChIKeyPRZHGRICPWLCML-DQRAZIAOSA-N
XLogP2.41
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092427
methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979513
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980212
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
ethyl 2-[6-fluoro-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940418
methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939751
methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937113
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939799
methyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940163
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951843

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43979487) is methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2ccccc2OC)sc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PRZHGRICPWLCML-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-26-14-7-5-6-8-15(14)30-12-19(24)22-21-23(11-20(25)29-4)13-9-16(27-2)17(28-3)10-18(13)31-21/h5-10H,11-12H2,1-4H3/b22-21-.
What are the key properties of methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 446.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).