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

C21H12ClN3O2S — CID 145483309

IUPAC2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc2cccc(Cl)c2nc1-c1cncs1
InChIInChI=1S/C21H12ClN3O2S/c22-16-7-3-4-12-8-13(19(24-18(12)16)17-9-23-11-28-17)10-25-20(26)14-5-1-2-6-15(14)21(25)27/h1-9,11H,10H2
InChIKeyAXOOFJJMCWQAOS-UHFFFAOYSA-N
MW405.87 g/mol
LogP4.81
Rot. Bonds3

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

2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 145483309) has the molecular formula C21H12ClN3O2S and a molecular weight of 405.87 g/mol. Its IUPAC name is 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione
PubChem CID145483309
Molecular FormulaC21H12ClN3O2S
Molecular Weight405.87 g/mol
Exact Mass405.03
IUPAC Name2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc2cccc(Cl)c2nc1-c1cncs1
InChIInChI=1S/C21H12ClN3O2S/c22-16-7-3-4-12-8-13(19(24-18(12)16)17-9-23-11-28-17)10-25-20(26)14-5-1-2-6-15(14)21(25)27/h1-9,11H,10H2
InChIKeyAXOOFJJMCWQAOS-UHFFFAOYSA-N
XLogP4.81
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(1R)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 57707878
2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 68947253
2-[1-[8-Chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 76599357
2-((5-Chloro-2-(2-(trifluoromethyl)thiazol-5-yl)pyridin-4-yl)methyl)isoindoline-1,3-dione
CID 122455979
2-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyridin-4-yl]methyl]-3H-isoindol-1-one
CID 137409580
N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide
CID 26351267
2-[(8-Chloro-2-pyridin-2-ylquinolin-3-yl)methyl]isoindole-1,3-dione
CID 57707827
2-((S)-1-(8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl)ethyl)isoindoline-1,3-dione
CID 57707829
2-((S)-1-(8-chloro-2-(thiazol-5-yl)-quinolin-3-yl)ethyl)isoindoline-1,3-dione
CID 57708048
1-[1-[(3-Chlorophenyl)methyl]indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58217442
1-[1-[3-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone
CID 58968120
2-[(1S)-1-(2-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
CID 66633345

Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione (CID 145483309) is 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc2cccc(Cl)c2nc1-c1cncs1.
What is the InChIKey of 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is AXOOFJJMCWQAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O2S/c22-16-7-3-4-12-8-13(19(24-18(12)16)17-9-23-11-28-17)10-25-20(26)14-5-1-2-6-15(14)21(25)27/h1-9,11H,10H2.
What are the key properties of 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione?
2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 405.87 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 145483309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).