ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate

C19H17ClN2O4S — CID 3594809

IUPACethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2O4S/c1-2-25-18(24)11-22-15-9-8-13(20)10-16(15)27-19(22)21-17(23)12-26-14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3/b21-19-
InChIKeyOXKCASLTWOEDPJ-VZCXRCSSSA-N
MW404.88 g/mol
LogP3.43
Rot. Bonds6

About ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3594809) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3594809
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Nameethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2O4S/c1-2-25-18(24)11-22-15-9-8-13(20)10-16(15)27-19(22)21-17(23)12-26-14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3/b21-19-
InChIKeyOXKCASLTWOEDPJ-VZCXRCSSSA-N
XLogP3.43
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612678
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996729
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997269
ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940309
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-[2-(2-phenoxyacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006789
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854
ethyl 2-[6-fluoro-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940419
ethyl 2-[4-fluoro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108067
ethyl 2-[6-ethyl-2-[2-(4-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940711
ethyl 2-[6-chloro-2-[2-(4-fluorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42524804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3594809) is ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OXKCASLTWOEDPJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-2-25-18(24)11-22-15-9-8-13(20)10-16(15)27-19(22)21-17(23)12-26-14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3/b21-19-.
What are the key properties of ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 404.88 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3594809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).