2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione

C22H14ClN3O2S — CID 69046610

IUPAC2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cc2cccc(Cl)c2nc1-c1cncs1
InChIInChI=1S/C22H14ClN3O2S/c23-17-7-3-4-13-10-14(20(25-19(13)17)18-11-24-12-29-18)8-9-26-21(27)15-5-1-2-6-16(15)22(26)28/h1-7,10-12H,8-9H2
InChIKeyYPTFYKBWUUUBDI-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.85
Rot. Bonds4

About 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione

2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 69046610) has the molecular formula C22H14ClN3O2S and a molecular weight of 419.89 g/mol. Its IUPAC name is 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID69046610
Molecular FormulaC22H14ClN3O2S
Molecular Weight419.89 g/mol
Exact Mass419.05
IUPAC Name2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cc2cccc(Cl)c2nc1-c1cncs1
InChIInChI=1S/C22H14ClN3O2S/c23-17-7-3-4-13-10-14(20(25-19(13)17)18-11-24-12-29-18)8-9-26-21(27)15-5-1-2-6-16(15)22(26)28/h1-7,10-12H,8-9H2
InChIKeyYPTFYKBWUUUBDI-UHFFFAOYSA-N
XLogP4.85
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 69046610) is 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1cc2cccc(Cl)c2nc1-c1cncs1.
What is the InChIKey of 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is YPTFYKBWUUUBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O2S/c23-17-7-3-4-13-10-14(20(25-19(13)17)18-11-24-12-29-18)8-9-26-21(27)15-5-1-2-6-16(15)22(26)28/h1-7,10-12H,8-9H2.
What are the key properties of 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 419.89 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 69046610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).