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

C18H14BrFN2O3S — CID 4098442

IUPACethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cccc(F)c21
InChIInChI=1S/C18H14BrFN2O3S/c1-2-25-15(23)10-22-16-13(20)4-3-5-14(16)26-18(22)21-17(24)11-6-8-12(19)9-7-11/h3-9H,2,10H2,1H3/b21-18-
InChIKeyJITMSNKHGMUBDK-UZYVYHOESA-N
MW437.29 g/mol
LogP3.91
Rot. Bonds4

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

ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4098442) has the molecular formula C18H14BrFN2O3S and a molecular weight of 437.29 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4098442
Molecular FormulaC18H14BrFN2O3S
Molecular Weight437.29 g/mol
Exact Mass435.99
IUPAC Nameethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cccc(F)c21
InChIInChI=1S/C18H14BrFN2O3S/c1-2-25-15(23)10-22-16-13(20)4-3-5-14(16)26-18(22)21-17(24)11-6-8-12(19)9-7-11/h3-9H,2,10H2,1H3/b21-18-
InChIKeyJITMSNKHGMUBDK-UZYVYHOESA-N
XLogP3.91
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313
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-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4098442) is ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cccc(F)c21.
What is the InChIKey of ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is JITMSNKHGMUBDK-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14BrFN2O3S/c1-2-25-15(23)10-22-16-13(20)4-3-5-14(16)26-18(22)21-17(24)11-6-8-12(19)9-7-11/h3-9H,2,10H2,1H3/b21-18-.
What are the key properties of ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 437.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4098442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).