(5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline

C37H47N3O2S — CID 160510111

IUPAC(5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline
SMILESCC(C)N1C(=O)S/C(=C/c2ccccc2)C1=O.CC(C)N1CCCc2ccccc21.CC(C)N1CCc2ccccc2C1
InChIInChI=1S/C13H13NO2S.2C12H17N/c1-9(2)14-12(15)11(17-13(14)16)8-10-6-4-3-5-7-10;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-6,10H,7-9H2,1-2H3/b11-8+;;
InChIKeyQSXXWGBLWMTPRD-OHENRDTHSA-N
MW597.87 g/mol
LogP8.43
Rot. Bonds4

About (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline

(5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline (PubChem CID 160510111) has the molecular formula C37H47N3O2S and a molecular weight of 597.87 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline
PubChem CID160510111
Molecular FormulaC37H47N3O2S
Molecular Weight597.87 g/mol
Exact Mass597.34
IUPAC Name(5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline
SMILESCC(C)N1C(=O)S/C(=C/c2ccccc2)C1=O.CC(C)N1CCCc2ccccc21.CC(C)N1CCc2ccccc2C1
InChIInChI=1S/C13H13NO2S.2C12H17N/c1-9(2)14-12(15)11(17-13(14)16)8-10-6-4-3-5-7-10;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-6,10H,7-9H2,1-2H3/b11-8+;;
InChIKeyQSXXWGBLWMTPRD-OHENRDTHSA-N
XLogP8.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.87
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline?
The IUPAC name of (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline (CID 160510111) is (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline?
The canonical SMILES for (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline is CC(C)N1C(=O)S/C(=C/c2ccccc2)C1=O.CC(C)N1CCCc2ccccc21.CC(C)N1CCc2ccccc2C1.
What is the InChIKey of (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline?
The InChIKey is QSXXWGBLWMTPRD-OHENRDTHSA-N. The full InChI is InChI=1S/C13H13NO2S.2C12H17N/c1-9(2)14-12(15)11(17-13(14)16)8-10-6-4-3-5-7-10;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-6,10H,7-9H2,1-2H3/b11-8+;;.
What are the key properties of (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline?
(5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline has a molecular weight of 597.87 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-propan-2-yl-1,3-thiazolidine-2,4-dione;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 160510111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).