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

C19H22N2O5S — CID 43940769

IUPACethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CC2CCCC2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H22N2O5S/c1-2-24-18(23)10-21-13-8-14-15(26-11-25-14)9-16(13)27-19(21)20-17(22)7-12-5-3-4-6-12/h8-9,12H,2-7,10-11H2,1H3/b20-19-
InChIKeyDUINPIWCCDUOEU-VXPUYCOJSA-N
MW390.46 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 43940769) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID43940769
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Nameethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CC2CCCC2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H22N2O5S/c1-2-24-18(23)10-21-13-8-14-15(26-11-25-14)9-16(13)27-19(21)20-17(22)7-12-5-3-4-6-12/h8-9,12H,2-7,10-11H2,1H3/b20-19-
InChIKeyDUINPIWCCDUOEU-VXPUYCOJSA-N
XLogP3.00
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940771
ethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43940290
ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508620
2-cyclopentyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 43978508
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-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940528
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-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 43940769) is ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CC2CCCC2)sc2cc3c(cc21)OCO3.
What is the InChIKey of ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is DUINPIWCCDUOEU-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-2-24-18(23)10-21-13-8-14-15(26-11-25-14)9-16(13)27-19(21)20-17(22)7-12-5-3-4-6-12/h8-9,12H,2-7,10-11H2,1H3/b20-19-.
What are the key properties of ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 390.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 43940769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).