5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione

C24H18N2O3S — CID 86613952

IUPAC5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)c2ccccc2c(=O)n3Cc2ccccc2)S1
InChIInChI=1S/C24H18N2O3S/c27-22-21(30-24(29)25-22)13-16-10-11-20-19(12-16)17-8-4-5-9-18(17)23(28)26(20)14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,25,27,29)
InChIKeyLATOKXNVKSGXAG-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.10
Rot. Bonds4

About 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione

5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86613952) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86613952
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)c2ccccc2c(=O)n3Cc2ccccc2)S1
InChIInChI=1S/C24H18N2O3S/c27-22-21(30-24(29)25-22)13-16-10-11-20-19(12-16)17-8-4-5-9-18(17)23(28)26(20)14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,25,27,29)
InChIKeyLATOKXNVKSGXAG-UHFFFAOYSA-N
XLogP4.10
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 87935
2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)phenanthridin-6(5H)-one
CID 10216071
N-[4-(4,10-Dihydro-1-thia-9-aza-benzo[f]azulene-9-carbonyl)-phenyl]-2-methyl-benzamide
CID 15308000
CID 53262437
CID 53262437
3-methyl-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145965438
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)benzamide
CID 145965602
N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145969836
2-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-5H-phenanthridin-6-one
CID 10150882
N-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-yl]acetamide
CID 10339437
N-[4-(3,4-Dihydro-2H-quinoline-1-carbonyl)-phenyl]-2-phenyl-acetamide
CID 10499401
N-[4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)phenyl]benzamide
CID 10642000
N-[4-(3,4-Dihydro-2H-quinoline-1-carbonyl)-phenyl]-2-methyl-benzamide
CID 10666852

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 86613952) is 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3c(c2)c2ccccc2c(=O)n3Cc2ccccc2)S1.
What is the InChIKey of 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LATOKXNVKSGXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c27-22-21(30-24(29)25-22)13-16-10-11-20-19(12-16)17-8-4-5-9-18(17)23(28)26(20)14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,25,27,29).
What are the key properties of 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzyl-6-oxophenanthridin-2-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86613952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).