ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C16H13FN2O3S2 — CID 3380681

IUPACethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C16H13FN2O3S2/c1-2-22-14(20)9-19-11-6-5-10(17)8-13(11)24-16(19)18-15(21)12-4-3-7-23-12/h3-8H,2,9H2,1H3/b18-16-
InChIKeyGGURMYCKJSDSMU-VLGSPTGOSA-N
MW364.42 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 3380681) has the molecular formula C16H13FN2O3S2 and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID3380681
Molecular FormulaC16H13FN2O3S2
Molecular Weight364.42 g/mol
Exact Mass364.04
IUPAC Nameethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C16H13FN2O3S2/c1-2-22-14(20)9-19-11-6-5-10(17)8-13(11)24-16(19)18-15(21)12-4-3-7-23-12/h3-8H,2,9H2,1H3/b18-16-
InChIKeyGGURMYCKJSDSMU-VLGSPTGOSA-N
XLogP3.21
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 3380681) is ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GGURMYCKJSDSMU-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H13FN2O3S2/c1-2-22-14(20)9-19-11-6-5-10(17)8-13(11)24-16(19)18-15(21)12-4-3-7-23-12/h3-8H,2,9H2,1H3/b18-16-.
What are the key properties of ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 364.42 g/mol, XLogP of 3.21, 4 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-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3380681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).