ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

C21H20Cl2N2O5S — CID 41204140

IUPACethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cccc(OCC)c21
InChIInChI=1S/C21H20Cl2N2O5S/c1-3-28-16-6-5-7-17-20(16)25(11-19(27)29-4-2)21(31-17)24-18(26)12-30-15-9-8-13(22)10-14(15)23/h5-10H,3-4,11-12H2,1-2H3/b24-21-
InChIKeyHDKQFTHTCSTGBS-FLFQWRMESA-N
MW483.37 g/mol
LogP4.48
Rot. Bonds8

About ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204140) has the molecular formula C21H20Cl2N2O5S and a molecular weight of 483.37 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41204140
Molecular FormulaC21H20Cl2N2O5S
Molecular Weight483.37 g/mol
Exact Mass482.05
IUPAC Nameethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cccc(OCC)c21
InChIInChI=1S/C21H20Cl2N2O5S/c1-3-28-16-6-5-7-17-20(16)25(11-19(27)29-4-2)21(31-17)24-18(26)12-30-15-9-8-13(22)10-14(15)23/h5-10H,3-4,11-12H2,1-2H3/b24-21-
InChIKeyHDKQFTHTCSTGBS-FLFQWRMESA-N
XLogP4.48
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41202935
2-(2,4-dichlorophenoxy)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)acetamide
CID 40885607
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4079364
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3397971
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204423
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3437777
ethyl 2-[4-fluoro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108067
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 41204140) is ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cccc(OCC)c21.
What is the InChIKey of ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HDKQFTHTCSTGBS-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S/c1-3-28-16-6-5-7-17-20(16)25(11-19(27)29-4-2)21(31-17)24-18(26)12-30-15-9-8-13(22)10-14(15)23/h5-10H,3-4,11-12H2,1-2H3/b24-21-.
What are the key properties of ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 483.37 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).