5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

C21H15ClN2O3S — CID 24955535

IUPAC5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccnc5cc(Cl)ccc45)ccc32)S1
InChIInChI=1S/C21H15ClN2O3S/c22-12-2-5-16-17(10-12)23-8-7-18(16)27-13-3-6-14-11(9-13)1-4-15(14)19-20(25)24-21(26)28-19/h2-3,5-10,15,19H,1,4H2,(H,24,25,26)/t15-,19?/m1/s1
InChIKeyHQHUCRDCHHSMRM-NYRJJRHWSA-N
MW410.88 g/mol
LogP5.06
Rot. Bonds3

About 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 24955535) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID24955535
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccnc5cc(Cl)ccc45)ccc32)S1
InChIInChI=1S/C21H15ClN2O3S/c22-12-2-5-16-17(10-12)23-8-7-18(16)27-13-3-6-14-11(9-13)1-4-15(14)19-20(25)24-21(26)28-19/h2-3,5-10,15,19H,1,4H2,(H,24,25,26)/t15-,19?/m1/s1
InChIKeyHQHUCRDCHHSMRM-NYRJJRHWSA-N
XLogP5.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 24955535) is 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccnc5cc(Cl)ccc45)ccc32)S1.
What is the InChIKey of 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HQHUCRDCHHSMRM-NYRJJRHWSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c22-12-2-5-16-17(10-12)23-8-7-18(16)27-13-3-6-14-11(9-13)1-4-15(14)19-20(25)24-21(26)28-19/h2-3,5-10,15,19H,1,4H2,(H,24,25,26)/t15-,19?/m1/s1.
What are the key properties of 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.88 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 24955535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).