ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C20H15BrN2O3S2 — CID 43941515

IUPACethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2c3ccccc3ccc21
InChIInChI=1S/C20H15BrN2O3S2/c1-2-26-17(24)11-23-14-8-7-12-5-3-4-6-13(12)18(14)28-20(23)22-19(25)15-9-10-16(21)27-15/h3-10H,2,11H2,1H3/b22-20-
InChIKeyXUWLFRFTYAPZMY-XDOYNYLZSA-N
MW475.39 g/mol
LogP4.98
Rot. Bonds4

About ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 43941515) has the molecular formula C20H15BrN2O3S2 and a molecular weight of 475.39 g/mol. Its IUPAC name is ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID43941515
Molecular FormulaC20H15BrN2O3S2
Molecular Weight475.39 g/mol
Exact Mass473.97
IUPAC Nameethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2c3ccccc3ccc21
InChIInChI=1S/C20H15BrN2O3S2/c1-2-26-17(24)11-23-14-8-7-12-5-3-4-6-13(12)18(14)28-20(23)22-19(25)15-9-10-16(21)27-15/h3-10H,2,11H2,1H3/b22-20-
InChIKeyXUWLFRFTYAPZMY-XDOYNYLZSA-N
XLogP4.98
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(2-methoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 42387750
ethyl 2-[2-(2-phenoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941889
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204455
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941823
methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41235017
ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941705
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41205061
ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941586
methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204527
methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43942350

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 43941515) is ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2c3ccccc3ccc21.
What is the InChIKey of ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is XUWLFRFTYAPZMY-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H15BrN2O3S2/c1-2-26-17(24)11-23-14-8-7-12-5-3-4-6-13(12)18(14)28-20(23)22-19(25)15-9-10-16(21)27-15/h3-10H,2,11H2,1H3/b22-20-.
What are the key properties of ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 475.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).