methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

C21H21FN2O3S — CID 4537180

IUPACmethyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H21FN2O3S/c1-21(2,3)14-10-8-13(9-11-14)19(26)23-20-24(12-17(25)27-4)18-15(22)6-5-7-16(18)28-20/h5-11H,12H2,1-4H3/b23-20-
InChIKeyZPBZURJPZCXXSX-ATJXCDBQSA-N
MW400.48 g/mol
LogP4.05
Rot. Bonds3

About methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4537180) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4537180
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Namemethyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H21FN2O3S/c1-21(2,3)14-10-8-13(9-11-14)19(26)23-20-24(12-17(25)27-4)18-15(22)6-5-7-16(18)28-20/h5-11H,12H2,1-4H3/b23-20-
InChIKeyZPBZURJPZCXXSX-ATJXCDBQSA-N
XLogP4.05
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4096768
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313
methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4090650
methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3578267
methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952093
ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098442
methyl 2-[2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5157273
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4537180) is methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cccc(F)c21.
What is the InChIKey of methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZPBZURJPZCXXSX-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-21(2,3)14-10-8-13(9-11-14)19(26)23-20-24(12-17(25)27-4)18-15(22)6-5-7-16(18)28-20/h5-11H,12H2,1-4H3/b23-20-.
What are the key properties of methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 400.48 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4537180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).