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

C18H15FN2O3S2 — CID 3321913

IUPACethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C18H15FN2O3S2/c1-2-24-17(23)11-21-14-7-5-12(19)10-15(14)26-18(21)20-16(22)8-6-13-4-3-9-25-13/h3-10H,2,11H2,1H3/b8-6?,20-18-
InChIKeyBPGNFEZHFSRNIK-KFSUDESNSA-N
MW390.46 g/mol
LogP3.61
Rot. Bonds5

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

ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 3321913) has the molecular formula C18H15FN2O3S2 and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID3321913
Molecular FormulaC18H15FN2O3S2
Molecular Weight390.46 g/mol
Exact Mass390.05
IUPAC Nameethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C18H15FN2O3S2/c1-2-24-17(23)11-21-14-7-5-12(19)10-15(14)26-18(21)20-16(22)8-6-13-4-3-9-25-13/h3-10H,2,11H2,1H3/b8-6?,20-18-
InChIKeyBPGNFEZHFSRNIK-KFSUDESNSA-N
XLogP3.61
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate (CID 3321913) is ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BPGNFEZHFSRNIK-KFSUDESNSA-N. The full InChI is InChI=1S/C18H15FN2O3S2/c1-2-24-17(23)11-21-14-7-5-12(19)10-15(14)26-18(21)20-16(22)8-6-13-4-3-9-25-13/h3-10H,2,11H2,1H3/b8-6?,20-18-.
What are the key properties of ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 390.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3321913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).