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

C21H22N2O6S — CID 43979513

IUPACmethyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2cccc(C)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O6S/c1-13-6-5-7-14(8-13)29-12-19(24)22-21-23(11-20(25)28-4)15-9-16(26-2)17(27-3)10-18(15)30-21/h5-10H,11-12H2,1-4H3/b22-21-
InChIKeyUGLYGZZAUIGUEJ-DQRAZIAOSA-N
MW430.48 g/mol
LogP2.71
Rot. Bonds7

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

methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979513) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43979513
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Namemethyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2cccc(C)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O6S/c1-13-6-5-7-14(8-13)29-12-19(24)22-21-23(11-20(25)28-4)15-9-16(26-2)17(27-3)10-18(15)30-21/h5-10H,11-12H2,1-4H3/b22-21-
InChIKeyUGLYGZZAUIGUEJ-DQRAZIAOSA-N
XLogP2.71
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

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-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092427
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43979566
ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43939700
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980212
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 40509046
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 40509040
methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153832
methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
ethyl 2-[6-fluoro-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940419

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43979513) is methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2cccc(C)c2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UGLYGZZAUIGUEJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-13-6-5-7-14(8-13)29-12-19(24)22-21-23(11-20(25)28-4)15-9-16(26-2)17(27-3)10-18(15)30-21/h5-10H,11-12H2,1-4H3/b22-21-.
What are the key properties of methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 430.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).