ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

C15H15FN2O4S2 — CID 3604296

IUPACethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIInChI=1S/C15H15FN2O4S2/c1-3-22-14(21)7-18-11-5-4-10(16)6-12(11)24-15(18)17-13(20)8-23-9(2)19/h4-6H,3,7-8H2,1-2H3/b17-15-
InChIKeyNDKMUDTYOJSADG-ICFOKQHNSA-N
MW370.43 g/mol
LogP2.11
Rot. Bonds5

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

ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 3604296) has the molecular formula C15H15FN2O4S2 and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID3604296
Molecular FormulaC15H15FN2O4S2
Molecular Weight370.43 g/mol
Exact Mass370.05
IUPAC Nameethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIInChI=1S/C15H15FN2O4S2/c1-3-22-14(21)7-18-11-5-4-10(16)6-12(11)24-15(18)17-13(20)8-23-9(2)19/h4-6H,3,7-8H2,1-2H3/b17-15-
InChIKeyNDKMUDTYOJSADG-ICFOKQHNSA-N
XLogP2.11
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3245907
3-(benzenesulfonyl)-N-[(2E)-3-(2-methoxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]propanamide
CID 24892236
ethyl 2-(3,4-dioxo-3,4-dihydro-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate
CID 2816637
S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3490356
Ethyl 2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetate
CID 682464
(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-morpholino-2-oxoethyl)thio)acetamide
CID 3237163
(Z)-S-(2-((3-ethylbenzo[d]thiazol-2(3H)-ylidene)amino)-2-oxoethyl) ethanethioate
CID 3237316
Ethyl 4-[2-[2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
CID 3237774
(Z)-2-((2-morpholino-2-oxoethyl)thio)-N-(3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-ylidene)acetamide
CID 3240245
S-[2-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3242780
S-(2-{[(2Z)-6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl) ethanethioate
CID 3244663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 3604296) is ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NDKMUDTYOJSADG-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H15FN2O4S2/c1-3-22-14(21)7-18-11-5-4-10(16)6-12(11)24-15(18)17-13(20)8-23-9(2)19/h4-6H,3,7-8H2,1-2H3/b17-15-.
What are the key properties of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 370.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3604296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).