ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate

C21H22N2O5S — CID 7153478

IUPACethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCOc2ccccc2)sc2cccc(OC)c21
InChIInChI=1S/C21H22N2O5S/c1-3-27-19(25)14-23-20-16(26-2)10-7-11-17(20)29-21(23)22-18(24)12-13-28-15-8-5-4-6-9-15/h4-11H,3,12-14H2,1-2H3/b22-21-
InChIKeyMMIYFVYPGSLGNB-DQRAZIAOSA-N
MW414.48 g/mol
LogP3.17
Rot. Bonds8

About ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153478) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID7153478
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCOc2ccccc2)sc2cccc(OC)c21
InChIInChI=1S/C21H22N2O5S/c1-3-27-19(25)14-23-20-16(26-2)10-7-11-17(20)29-21(23)22-18(24)12-13-28-15-8-5-4-6-9-15/h4-11H,3,12-14H2,1-2H3/b22-21-
InChIKeyMMIYFVYPGSLGNB-DQRAZIAOSA-N
XLogP3.17
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854
ethyl 2-[4-fluoro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108067
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 7153193
ethyl 2-[4-methoxy-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941779
methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153814
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 40697633
ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203978
ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941510
ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204347
ethyl 2-[2-(2-bromobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203742
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 7153478) is ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCOc2ccccc2)sc2cccc(OC)c21.
What is the InChIKey of ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MMIYFVYPGSLGNB-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-27-19(25)14-23-20-16(26-2)10-7-11-17(20)29-21(23)22-18(24)12-13-28-15-8-5-4-6-9-15/h4-11H,3,12-14H2,1-2H3/b22-21-.
What are the key properties of ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 414.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).