3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione

C21H18Cl2N2O2S — CID 11502939

IUPAC3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C21H18Cl2N2O2S/c22-12-7-15-16(9-24(13-5-6-13)10-17(15)18(23)8-12)14-3-1-2-4-19(14)25-20(26)11-28-21(25)27/h1-4,7-8,13,16H,5-6,9-11H2/t16-/m0/s1
InChIKeyXBNYCLQOSOWLMU-INIZCTEOSA-N
MW433.36 g/mol
LogP5.30
Rot. Bonds3

About 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 11502939) has the molecular formula C21H18Cl2N2O2S and a molecular weight of 433.36 g/mol. Its IUPAC name is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione
PubChem CID11502939
Molecular FormulaC21H18Cl2N2O2S
Molecular Weight433.36 g/mol
Exact Mass432.05
IUPAC Name3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C21H18Cl2N2O2S/c22-12-7-15-16(9-24(13-5-6-13)10-17(15)18(23)8-12)14-3-1-2-4-19(14)25-20(26)11-28-21(25)27/h1-4,7-8,13,16H,5-6,9-11H2/t16-/m0/s1
InChIKeyXBNYCLQOSOWLMU-INIZCTEOSA-N
XLogP5.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione (CID 11502939) is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XBNYCLQOSOWLMU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2S/c22-12-7-15-16(9-24(13-5-6-13)10-17(15)18(23)8-12)14-3-1-2-4-19(14)25-20(26)11-28-21(25)27/h1-4,7-8,13,16H,5-6,9-11H2/t16-/m0/s1.
What are the key properties of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione?
3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 433.36 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11502939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).