[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C17H12BrNO3S2 — CID 1159318

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2s1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO3S2/c18-12-7-5-11(6-8-12)14(20)9-22-16(21)10-23-17-19-13-3-1-2-4-15(13)24-17/h1-8H,9-10H2
InChIKeyHQLOLFMRMCHBNB-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.58
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 1159318) has the molecular formula C17H12BrNO3S2 and a molecular weight of 422.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID1159318
Molecular FormulaC17H12BrNO3S2
Molecular Weight422.33 g/mol
Exact Mass420.94
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2s1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO3S2/c18-12-7-5-11(6-8-12)14(20)9-22-16(21)10-23-17-19-13-3-1-2-4-15(13)24-17/h1-8H,9-10H2
InChIKeyHQLOLFMRMCHBNB-UHFFFAOYSA-N
XLogP4.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate
CID 2252904
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 3575637
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899031
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992512
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46805898
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898916
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899046
1-(4-bromophenyl)-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)ethanone
CID 603215

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 1159318) is [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is O=C(CSc1nc2ccccc2s1)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is HQLOLFMRMCHBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3S2/c18-12-7-5-11(6-8-12)14(20)9-22-16(21)10-23-17-19-13-3-1-2-4-15(13)24-17/h1-8H,9-10H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 422.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 1159318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).