methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate

C19H17FN2O3S — CID 3466649

IUPACmethyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCc2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C19H17FN2O3S/c1-25-17(24)12-22-18-14(20)8-5-9-15(18)26-19(22)21-16(23)11-10-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3/b21-19-
InChIKeyFERUMQKLEYQEMG-VZCXRCSSSA-N
MW372.42 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 3466649) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID3466649
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCc2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C19H17FN2O3S/c1-25-17(24)12-22-18-14(20)8-5-9-15(18)26-19(22)21-16(23)11-10-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3/b21-19-
InChIKeyFERUMQKLEYQEMG-VZCXRCSSSA-N
XLogP3.08
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 4619256
methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 25406937
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[4,6-dichloro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41205021
methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351
methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343059
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3670199
methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3578267
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153814
methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952093
methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5157273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 3466649) is methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCc2ccccc2)sc2cccc(F)c21.
What is the InChIKey of methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FERUMQKLEYQEMG-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-25-17(24)12-22-18-14(20)8-5-9-15(18)26-19(22)21-16(23)11-10-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3/b21-19-.
What are the key properties of methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 372.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3466649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).