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

C15H17FN2O3S — CID 8612832

IUPACmethyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate
SMILESCCCC(=O)/N=c1\sc2cc(F)ccc2n1CCC(=O)OC
InChIInChI=1S/C15H17FN2O3S/c1-3-4-13(19)17-15-18(8-7-14(20)21-2)11-6-5-10(16)9-12(11)22-15/h5-6,9H,3-4,7-8H2,1-2H3/b17-15-
InChIKeyHNMAADLKRIHMNQ-ICFOKQHNSA-N
MW324.38 g/mol
LogP2.63
Rot. Bonds5

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

methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate (PubChem CID 8612832) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate
PubChem CID8612832
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Namemethyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate
SMILESCCCC(=O)/N=c1\sc2cc(F)ccc2n1CCC(=O)OC
InChIInChI=1S/C15H17FN2O3S/c1-3-4-13(19)17-15-18(8-7-14(20)21-2)11-6-5-10(16)9-12(11)22-15/h5-6,9H,3-4,7-8H2,1-2H3/b17-15-
InChIKeyHNMAADLKRIHMNQ-ICFOKQHNSA-N
XLogP2.63
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.63
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-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612851
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984928
ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612800
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-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939927
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 3244663
2-(4-chlorophenoxy)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43984884
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-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate (CID 8612832) is methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate is CCCC(=O)/N=c1\sc2cc(F)ccc2n1CCC(=O)OC.
What is the InChIKey of methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is HNMAADLKRIHMNQ-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-3-4-13(19)17-15-18(8-7-14(20)21-2)11-6-5-10(16)9-12(11)22-15/h5-6,9H,3-4,7-8H2,1-2H3/b17-15-.
What are the key properties of methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate?
methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 324.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 8612832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).