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

C21H22N2O4S — CID 40700414

IUPACethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(OCC)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O4S/c1-3-26-16-11-9-15(10-12-16)13-19(24)22-21-23(14-20(25)27-4-2)17-7-5-6-8-18(17)28-21/h5-12H,3-4,13-14H2,1-2H3/b22-21-
InChIKeyCDISYMVLGTWOSL-DQRAZIAOSA-N
MW398.48 g/mol
LogP3.33
Rot. Bonds7

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

ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40700414) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40700414
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(OCC)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O4S/c1-3-26-16-11-9-15(10-12-16)13-19(24)22-21-23(14-20(25)27-4-2)17-7-5-6-8-18(17)28-21/h5-12H,3-4,13-14H2,1-2H3/b22-21-
InChIKeyCDISYMVLGTWOSL-DQRAZIAOSA-N
XLogP3.33
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838232
ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 16912332
ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854
ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940354
ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
CID 54551977
ethyl 2-[2-[2-(4-phenylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940554
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
ethyl 2-[6-chloro-2-[2-(4-fluorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42524804
ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16849579
ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16849582
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41126693

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 40700414) is ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(OCC)cc2)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CDISYMVLGTWOSL-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-26-16-11-9-15(10-12-16)13-19(24)22-21-23(14-20(25)27-4-2)17-7-5-6-8-18(17)28-21/h5-12H,3-4,13-14H2,1-2H3/b22-21-.
What are the key properties of ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40700414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).