ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

C18H14BrFN2O3S — CID 5081653

IUPACethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(F)ccc21
InChIInChI=1S/C18H14BrFN2O3S/c1-2-25-16(23)10-22-14-8-7-11(20)9-15(14)26-18(22)21-17(24)12-5-3-4-6-13(12)19/h3-9H,2,10H2,1H3/b21-18-
InChIKeyTWDHHQJRAQKZDG-UZYVYHOESA-N
MW437.29 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 5081653) has the molecular formula C18H14BrFN2O3S and a molecular weight of 437.29 g/mol. Its IUPAC name is ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID5081653
Molecular FormulaC18H14BrFN2O3S
Molecular Weight437.29 g/mol
Exact Mass435.99
IUPAC Nameethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(F)ccc21
InChIInChI=1S/C18H14BrFN2O3S/c1-2-25-16(23)10-22-14-8-7-11(20)9-15(14)26-18(22)21-17(24)12-5-3-4-6-13(12)19/h3-9H,2,10H2,1H3/b21-18-
InChIKeyTWDHHQJRAQKZDG-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-[6-fluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5175804
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 2-[6-fluoro-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3603809
ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087163
ethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16848985
ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43941097
ethyl 2-[2-(2-bromobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203742
ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 40849384
ethyl 2-[6-fluoro-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940418
ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40951838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 5081653) is ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is TWDHHQJRAQKZDG-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14BrFN2O3S/c1-2-25-16(23)10-22-14-8-7-11(20)9-15(14)26-18(22)21-17(24)12-5-3-4-6-13(12)19/h3-9H,2,10H2,1H3/b21-18-.
What are the key properties of ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-bromobenzoyl)imino-6-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-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5081653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).