(9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one

C16H12BrNOS — CID 15007646

IUPAC(9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
SMILESO=C1c2ccccc2[C@@]2(c3ccc(Br)cc3)SCCN12
InChIInChI=1S/C16H12BrNOS/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(19)18(16)9-10-20-16/h1-8H,9-10H2/t16-/m1/s1
InChIKeyJRRCOCHABWVQMG-MRXNPFEDSA-N
MW346.25 g/mol
LogP3.85
Rot. Bonds1

About (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one

(9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one (PubChem CID 15007646) has the molecular formula C16H12BrNOS and a molecular weight of 346.25 g/mol. Its IUPAC name is (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one.

Molecular Properties

Compound Name(9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
PubChem CID15007646
Molecular FormulaC16H12BrNOS
Molecular Weight346.25 g/mol
Exact Mass344.98
IUPAC Name(9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
SMILESO=C1c2ccccc2[C@@]2(c3ccc(Br)cc3)SCCN12
InChIInChI=1S/C16H12BrNOS/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(19)18(16)9-10-20-16/h1-8H,9-10H2/t16-/m1/s1
InChIKeyJRRCOCHABWVQMG-MRXNPFEDSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one?
The IUPAC name of (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one (CID 15007646) is (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one.
What is the SMILES notation for (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one?
The canonical SMILES for (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one is O=C1c2ccccc2[C@@]2(c3ccc(Br)cc3)SCCN12.
What is the InChIKey of (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one?
The InChIKey is JRRCOCHABWVQMG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12BrNOS/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(19)18(16)9-10-20-16/h1-8H,9-10H2/t16-/m1/s1.
What are the key properties of (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one?
(9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one has a molecular weight of 346.25 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-9b-(4-bromophenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one is sourced from PubChem (CID 15007646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).