[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C18H14BrNO3S — CID 7847035

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H14BrNO3S/c19-13-5-3-4-12(10-13)15(21)11-23-18(22)9-8-17-20-14-6-1-2-7-16(14)24-17/h1-7,10H,8-9,11H2
InChIKeyKBGSXUZFEGIIJG-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.42
Rot. Bonds6

About [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 7847035) has the molecular formula C18H14BrNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID7847035
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H14BrNO3S/c19-13-5-3-4-12(10-13)15(21)11-23-18(22)9-8-17-20-14-6-1-2-7-16(14)24-17/h1-7,10H,8-9,11H2
InChIKeyKBGSXUZFEGIIJG-UHFFFAOYSA-N
XLogP4.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2438132
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2086298
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906283
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23736679
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8743524
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2394622
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 7847035) is [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is KBGSXUZFEGIIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3S/c19-13-5-3-4-12(10-13)15(21)11-23-18(22)9-8-17-20-14-6-1-2-7-16(14)24-17/h1-7,10H,8-9,11H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 404.29 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 7847035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).