2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione

C22H15ClN4O2S — CID 76599348

IUPAC2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESCc1nnc(-c2nc3c(Cl)cccc3cc2C(C)N2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C22H15ClN4O2S/c1-11(27-21(28)14-7-3-4-8-15(14)22(27)29)16-10-13-6-5-9-17(23)18(13)24-19(16)20-26-25-12(2)30-20/h3-11H,1-2H3
InChIKeyFUKOVCKZYNGTNQ-UHFFFAOYSA-N
MW434.91 g/mol
LogP5.07
Rot. Bonds3

About 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione

2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 76599348) has the molecular formula C22H15ClN4O2S and a molecular weight of 434.91 g/mol. Its IUPAC name is 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID76599348
Molecular FormulaC22H15ClN4O2S
Molecular Weight434.91 g/mol
Exact Mass434.06
IUPAC Name2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESCc1nnc(-c2nc3c(Cl)cccc3cc2C(C)N2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C22H15ClN4O2S/c1-11(27-21(28)14-7-3-4-8-15(14)22(27)29)16-10-13-6-5-9-17(23)18(13)24-19(16)20-26-25-12(2)30-20/h3-11H,1-2H3
InChIKeyFUKOVCKZYNGTNQ-UHFFFAOYSA-N
XLogP5.07
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 76599348) is 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione is Cc1nnc(-c2nc3c(Cl)cccc3cc2C(C)N2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is FUKOVCKZYNGTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2S/c1-11(27-21(28)14-7-3-4-8-15(14)22(27)29)16-10-13-6-5-9-17(23)18(13)24-19(16)20-26-25-12(2)30-20/h3-11H,1-2H3.
What are the key properties of 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 434.91 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 76599348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).