methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate

C19H17FN2O3S — CID 8612851

IUPACmethyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(F)ccc21
InChIInChI=1S/C19H17FN2O3S/c1-25-18(24)9-10-22-15-8-7-14(20)12-16(15)26-19(22)21-17(23)11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3/b21-19-
InChIKeyAFGSVTJBENOBTD-VZCXRCSSSA-N
MW372.42 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate

methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612851) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612851
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Namemethyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(F)ccc21
InChIInChI=1S/C19H17FN2O3S/c1-25-18(24)9-10-22-15-8-7-14(20)12-16(15)26-19(22)21-17(23)11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3/b21-19-
InChIKeyAFGSVTJBENOBTD-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 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612796
methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate
CID 8612832
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939927
methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613141
methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 7541224
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984928
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 43940990
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8612851) is methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(F)ccc21.
What is the InChIKey of methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is AFGSVTJBENOBTD-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-25-18(24)9-10-22-15-8-7-14(20)12-16(15)26-19(22)21-17(23)11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3/b21-19-.
What are the key properties of methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate 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 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).