5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C21H19N3O6S — CID 86613937

IUPAC5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(CC2SC(=O)NC2=O)c2c1N(Cc1ccc([N+](=O)[O-])cc1)C(=O)CC2
InChIInChI=1S/C21H19N3O6S/c1-30-16-8-4-13(10-17-20(26)22-21(27)31-17)15-7-9-18(25)23(19(15)16)11-12-2-5-14(6-3-12)24(28)29/h2-6,8,17H,7,9-11H2,1H3,(H,22,26,27)
InChIKeyRBVYVFVPVMRSPX-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.98
Rot. Bonds6

About 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86613937) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86613937
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(CC2SC(=O)NC2=O)c2c1N(Cc1ccc([N+](=O)[O-])cc1)C(=O)CC2
InChIInChI=1S/C21H19N3O6S/c1-30-16-8-4-13(10-17-20(26)22-21(27)31-17)15-7-9-18(25)23(19(15)16)11-12-2-5-14(6-3-12)24(28)29/h2-6,8,17H,7,9-11H2,1H3,(H,22,26,27)
InChIKeyRBVYVFVPVMRSPX-UHFFFAOYSA-N
XLogP2.98
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 86613937) is 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(CC2SC(=O)NC2=O)c2c1N(Cc1ccc([N+](=O)[O-])cc1)C(=O)CC2.
What is the InChIKey of 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RBVYVFVPVMRSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-30-16-8-4-13(10-17-20(26)22-21(27)31-17)15-7-9-18(25)23(19(15)16)11-12-2-5-14(6-3-12)24(28)29/h2-6,8,17H,7,9-11H2,1H3,(H,22,26,27).
What are the key properties of 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86613937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).