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

C19H17BrN2O4S — CID 4087163

IUPACethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2OC)sc2cc(Br)ccc21
InChIInChI=1S/C19H17BrN2O4S/c1-3-26-17(23)11-22-14-9-8-12(20)10-16(14)27-19(22)21-18(24)13-6-4-5-7-15(13)25-2/h4-10H,3,11H2,1-2H3/b21-19-
InChIKeyBFPXWEJSISQACZ-VZCXRCSSSA-N
MW449.33 g/mol
LogP3.78
Rot. Bonds5

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

ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4087163) has the molecular formula C19H17BrN2O4S and a molecular weight of 449.33 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4087163
Molecular FormulaC19H17BrN2O4S
Molecular Weight449.33 g/mol
Exact Mass448.01
IUPAC Nameethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2OC)sc2cc(Br)ccc21
InChIInChI=1S/C19H17BrN2O4S/c1-3-26-17(23)11-22-14-9-8-12(20)10-16(14)27-19(22)21-18(24)13-6-4-5-7-15(13)25-2/h4-10H,3,11H2,1-2H3/b21-19-
InChIKeyBFPXWEJSISQACZ-VZCXRCSSSA-N
XLogP3.78
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4078636
ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5081653
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43979558
ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
ethyl 2-[6-fluoro-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3603809
ethyl 2-[2-(2-methoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 42387750
ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41007564
ethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16848985
ethyl 2-[6-fluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5175804
ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3397970
ethyl 2-[5,6-dimethoxy-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4087163) is ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2OC)sc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BFPXWEJSISQACZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17BrN2O4S/c1-3-26-17(23)11-22-14-9-8-12(20)10-16(14)27-19(22)21-18(24)13-6-4-5-7-15(13)25-2/h4-10H,3,11H2,1-2H3/b21-19-.
What are the key properties of ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 449.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4087163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).