ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C19H17FN2O3S — CID 4098313

IUPACethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)cc2)sc2cccc(F)c21
InChIInChI=1S/C19H17FN2O3S/c1-3-25-16(23)11-22-17-14(20)5-4-6-15(17)26-19(22)21-18(24)13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3/b21-19-
InChIKeyYCLUCRPSMDPDRP-VZCXRCSSSA-N
MW372.42 g/mol
LogP3.45
Rot. Bonds4

About ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4098313) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4098313
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Nameethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)cc2)sc2cccc(F)c21
InChIInChI=1S/C19H17FN2O3S/c1-3-25-16(23)11-22-17-14(20)5-4-6-15(17)26-19(22)21-18(24)13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3/b21-19-
InChIKeyYCLUCRPSMDPDRP-VZCXRCSSSA-N
XLogP3.45
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098442
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4111912
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41127133
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
ethyl 2-[4-fluoro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694968
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4296352
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
ethyl 2-[4-fluoro-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121045437
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16952404
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
ethyl 2-[4-fluoro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4098313) is ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)cc2)sc2cccc(F)c21.
What is the InChIKey of ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YCLUCRPSMDPDRP-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-3-25-16(23)11-22-17-14(20)5-4-6-15(17)26-19(22)21-18(24)13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3/b21-19-.
What are the key properties of ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 372.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4098313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).