methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate

C14H15FN2O3S — CID 8612796

IUPACmethyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
SMILESCCC(=O)/N=c1\sc2cc(F)ccc2n1CCC(=O)OC
InChIInChI=1S/C14H15FN2O3S/c1-3-12(18)16-14-17(7-6-13(19)20-2)10-5-4-9(15)8-11(10)21-14/h4-5,8H,3,6-7H2,1-2H3/b16-14-
InChIKeyXAVIYNHEAJRGCD-PEZBUJJGSA-N
MW310.35 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate

methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate (PubChem CID 8612796) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
PubChem CID8612796
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Namemethyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
SMILESCCC(=O)/N=c1\sc2cc(F)ccc2n1CCC(=O)OC
InChIInChI=1S/C14H15FN2O3S/c1-3-12(18)16-14-17(7-6-13(19)20-2)10-5-4-9(15)8-11(10)21-14/h4-5,8H,3,6-7H2,1-2H3/b16-14-
InChIKeyXAVIYNHEAJRGCD-PEZBUJJGSA-N
XLogP2.24
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate
CID 8612832
methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612851
ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612800
methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939927
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984928
ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612750
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-[2-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethoxy]acetamide
CID 4061370
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 5073898
S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 3244663
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 43940990

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate (CID 8612796) is methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate is CCC(=O)/N=c1\sc2cc(F)ccc2n1CCC(=O)OC.
What is the InChIKey of methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is XAVIYNHEAJRGCD-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-3-12(18)16-14-17(7-6-13(19)20-2)10-5-4-9(15)8-11(10)21-14/h4-5,8H,3,6-7H2,1-2H3/b16-14-.
What are the key properties of methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate?
methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 310.35 g/mol, XLogP of 2.24, 4 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-propanoylimino-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 8612796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).