methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate

C15H17FN2O3S — CID 4619256

IUPACmethyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCCCC(=O)/N=c1\sc2cccc(F)c2n1CC(=O)OC
InChIInChI=1S/C15H17FN2O3S/c1-3-4-8-12(19)17-15-18(9-13(20)21-2)14-10(16)6-5-7-11(14)22-15/h5-7H,3-4,8-9H2,1-2H3/b17-15-
InChIKeyGKSHMSAFQHSCJD-ICFOKQHNSA-N
MW324.38 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate

methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 4619256) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID4619256
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Namemethyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCCCC(=O)/N=c1\sc2cccc(F)c2n1CC(=O)OC
InChIInChI=1S/C15H17FN2O3S/c1-3-4-8-12(19)17-15-18(9-13(20)21-2)14-10(16)6-5-7-11(14)22-15/h5-7H,3-4,8-9H2,1-2H3/b17-15-
InChIKeyGKSHMSAFQHSCJD-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 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3466649
methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 25406937
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343059
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3578267
methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3670199
methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153770
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952093

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate (CID 4619256) is methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate is CCCCC(=O)/N=c1\sc2cccc(F)c2n1CC(=O)OC.
What is the InChIKey of methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is GKSHMSAFQHSCJD-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-3-4-8-12(19)17-15-18(9-13(20)21-2)14-10(16)6-5-7-11(14)22-15/h5-7H,3-4,8-9H2,1-2H3/b17-15-.
What are the key properties of methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate 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 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 4619256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).