ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate

C20H20N2O3S2 — CID 74711512

IUPACethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(CC)ccc21
InChIInChI=1S/C20H20N2O3S2/c1-3-14-7-9-16-17(12-14)27-20(22(16)13-19(24)25-4-2)21-18(23)10-8-15-6-5-11-26-15/h5-12H,3-4,13H2,1-2H3/b10-8?,21-20-
InChIKeyGCYRMXBVUVIRED-QOXXKBFASA-N
MW400.53 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 74711512) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID74711512
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Nameethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(CC)ccc21
InChIInChI=1S/C20H20N2O3S2/c1-3-14-7-9-16-17(12-14)27-20(22(16)13-19(24)25-4-2)21-18(23)10-8-15-6-5-11-26-15/h5-12H,3-4,13H2,1-2H3/b10-8?,21-20-
InChIKeyGCYRMXBVUVIRED-QOXXKBFASA-N
XLogP4.03
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 74732289
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 78706665
methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3349289
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40927768
ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40508480
ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135213
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 3598019
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 78499848
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4192747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate (CID 74711512) is ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(CC)ccc21.
What is the InChIKey of ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GCYRMXBVUVIRED-QOXXKBFASA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-3-14-7-9-16-17(12-14)27-20(22(16)13-19(24)25-4-2)21-18(23)10-8-15-6-5-11-26-15/h5-12H,3-4,13H2,1-2H3/b10-8?,21-20-.
What are the key properties of ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 400.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 74711512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).