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

C20H19ClN2O4S — CID 8612678

IUPACethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H19ClN2O4S/c1-2-26-19(25)10-11-23-16-9-8-14(21)12-17(16)28-20(23)22-18(24)13-27-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13H2,1H3/b22-20-
InChIKeySXIYJTBHUWYECC-XDOYNYLZSA-N
MW418.90 g/mol
LogP3.82
Rot. Bonds7

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

ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612678) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612678
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Nameethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H19ClN2O4S/c1-2-26-19(25)10-11-23-16-9-8-14(21)12-17(16)28-20(23)22-18(24)13-27-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13H2,1H3/b22-20-
InChIKeySXIYJTBHUWYECC-XDOYNYLZSA-N
XLogP3.82
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612644
ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613152
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996729
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 3462020
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
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 4650559
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5121652
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenoxy)acetamide
CID 43937829
ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4125569

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8612678) is ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is SXIYJTBHUWYECC-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-2-26-19(25)10-11-23-16-9-8-14(21)12-17(16)28-20(23)22-18(24)13-27-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13H2,1H3/b22-20-.
What are the key properties of ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 418.90 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).