ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C18H14BrFN2O3S — CID 4087161

IUPACethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2F)sc2cc(Br)ccc21
InChIInChI=1S/C18H14BrFN2O3S/c1-2-25-16(23)10-22-14-8-7-11(19)9-15(14)26-18(22)21-17(24)12-5-3-4-6-13(12)20/h3-9H,2,10H2,1H3/b21-18-
InChIKeyCIMDEJXPZAGZJY-UZYVYHOESA-N
MW437.29 g/mol
LogP3.91
Rot. Bonds4

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

ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4087161) has the molecular formula C18H14BrFN2O3S and a molecular weight of 437.29 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4087161
Molecular FormulaC18H14BrFN2O3S
Molecular Weight437.29 g/mol
Exact Mass435.99
IUPAC Nameethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2F)sc2cc(Br)ccc21
InChIInChI=1S/C18H14BrFN2O3S/c1-2-25-16(23)10-22-14-8-7-11(19)9-15(14)26-18(22)21-17(24)12-5-3-4-6-13(12)20/h3-9H,2,10H2,1H3/b21-18-
InChIKeyCIMDEJXPZAGZJY-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-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087163
ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5081653
ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4078636
methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694517
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16952397
ethyl 2-[6-fluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5175804
ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204287
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40951838
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4087161) is ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2F)sc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CIMDEJXPZAGZJY-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14BrFN2O3S/c1-2-25-16(23)10-22-14-8-7-11(19)9-15(14)26-18(22)21-17(24)12-5-3-4-6-13(12)20/h3-9H,2,10H2,1H3/b21-18-.
What are the key properties of ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-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-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4087161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).