ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate

C18H24N2O3S — CID 40508480

IUPACethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C(C)(C)C)sc2cc(CC)ccc21
InChIInChI=1S/C18H24N2O3S/c1-6-12-8-9-13-14(10-12)24-17(19-16(22)18(3,4)5)20(13)11-15(21)23-7-2/h8-10H,6-7,11H2,1-5H3/b19-17-
InChIKeySJQCTWFWYOGFKS-ZPHPHTNESA-N
MW348.47 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40508480) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID40508480
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nameethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C(C)(C)C)sc2cc(CC)ccc21
InChIInChI=1S/C18H24N2O3S/c1-6-12-8-9-13-14(10-12)24-17(19-16(22)18(3,4)5)20(13)11-15(21)23-7-2/h8-10H,6-7,11H2,1-5H3/b19-17-
InChIKeySJQCTWFWYOGFKS-ZPHPHTNESA-N
XLogP3.30
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-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-ethyl-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41180026
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16952449
ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941356
ethyl 2-[(2Z)-2-(benzenesulfonylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16937097
ethyl 2-[6-ethyl-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848408
ethyl 2-[6-ethyl-2-[2-(4-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940711
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996729
ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941358
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996802
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate (CID 40508480) is ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C(C)(C)C)sc2cc(CC)ccc21.
What is the InChIKey of ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SJQCTWFWYOGFKS-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-6-12-8-9-13-14(10-12)24-17(19-16(22)18(3,4)5)20(13)11-15(21)23-7-2/h8-10H,6-7,11H2,1-5H3/b19-17-.
What are the key properties of ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 348.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40508480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).