ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C21H26N2O5S — CID 43940771

IUPACethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H26N2O5S/c1-2-26-20(25)12-23-15-10-16-17(28-13-27-16)11-18(15)29-21(23)22-19(24)9-8-14-6-4-3-5-7-14/h10-11,14H,2-9,12-13H2,1H3/b22-21-
InChIKeyZQQVPGRSSPHZNY-DQRAZIAOSA-N
MW418.52 g/mol
LogP3.78
Rot. Bonds6

About ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 43940771) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID43940771
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nameethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H26N2O5S/c1-2-26-20(25)12-23-15-10-16-17(28-13-27-16)11-18(15)29-21(23)22-19(24)9-8-14-6-4-3-5-7-14/h10-11,14H,2-9,12-13H2,1H3/b22-21-
InChIKeyZQQVPGRSSPHZNY-DQRAZIAOSA-N
XLogP3.78
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-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-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940769
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43940579
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43940483
ethyl 2-[6-[2-(4-chlorophenyl)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16912371
ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508620
ethyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508737
ethyl 2-[6-[2-(4-propan-2-ylphenoxy)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940757
ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007243
ethyl 2-[6-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007157
ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41362735
ethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43940290
ethyl 2-[2-(3-phenylsulfanylpropanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 43940771) is ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc3c(cc21)OCO3.
What is the InChIKey of ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is ZQQVPGRSSPHZNY-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-2-26-20(25)12-23-15-10-16-17(28-13-27-16)11-18(15)29-21(23)22-19(24)9-8-14-6-4-3-5-7-14/h10-11,14H,2-9,12-13H2,1H3/b22-21-.
What are the key properties of ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 418.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 43940771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).