ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C20H19ClN2O4S — CID 4125569

IUPACethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)COc1ccc(Cl)cc1)n2CC
InChIInChI=1S/C20H19ClN2O4S/c1-3-23-16-10-5-13(19(25)26-4-2)11-17(16)28-20(23)22-18(24)12-27-15-8-6-14(21)7-9-15/h5-11H,3-4,12H2,1-2H3/b22-20-
InChIKeyZONXMCCYXNNQEU-XDOYNYLZSA-N
MW418.90 g/mol
LogP4.06
Rot. Bonds6

About ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4125569) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID4125569
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Nameethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)COc1ccc(Cl)cc1)n2CC
InChIInChI=1S/C20H19ClN2O4S/c1-3-23-16-10-5-13(19(25)26-4-2)11-17(16)28-20(23)22-18(24)12-27-15-8-6-14(21)7-9-15/h5-11H,3-4,12H2,1-2H3/b22-20-
InChIKeyZONXMCCYXNNQEU-XDOYNYLZSA-N
XLogP4.06
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-chlorophenoxy)acetamide
CID 3492317
ethyl 2-[2-(4-ethoxyphenoxy)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945012
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996729
ethyl 2-(3,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4517177
2-(4-chlorophenoxy)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 40508911
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997269
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
2-(4-chlorophenoxy)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 7154030
ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 3495296
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
2-(4-chlorophenoxy)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43984884
ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43939700

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 4125569) is ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)COc1ccc(Cl)cc1)n2CC.
What is the InChIKey of ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZONXMCCYXNNQEU-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-3-23-16-10-5-13(19(25)26-4-2)11-17(16)28-20(23)22-18(24)12-27-15-8-6-14(21)7-9-15/h5-11H,3-4,12H2,1-2H3/b22-20-.
What are the key properties of ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 418.90 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4125569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).