methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O4S — CID 7153832

IUPACmethyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H20N2O4S/c1-13-9-14(2)19-16(10-13)22(11-18(24)25-3)20(27-19)21-17(23)12-26-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3/b21-20-
InChIKeyGBKXFYDKBASNTL-MRCUWXFGSA-N
MW384.46 g/mol
LogP3.00
Rot. Bonds5

About methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153832) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7153832
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H20N2O4S/c1-13-9-14(2)19-16(10-13)22(11-18(24)25-3)20(27-19)21-17(23)12-26-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3/b21-20-
InChIKeyGBKXFYDKBASNTL-MRCUWXFGSA-N
XLogP3.00
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939635
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340651
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 7153664
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 16848296
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 121043705
methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979513
methyl 2-[2-(2,3-dimethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40508387
methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
methyl 2-[2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41087362
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
CID 41125957
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901
methyl 2-[5,7-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16801192

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 7153832) is methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2c(C)cc(C)cc21.
What is the InChIKey of methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GBKXFYDKBASNTL-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-9-14(2)19-16(10-13)22(11-18(24)25-3)20(27-19)21-17(23)12-26-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3/b21-20-.
What are the key properties of methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 384.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).