6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one

C26H22N2O2S2 — CID 91065239

IUPAC6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2cc(Cc3sc(=S)[nH]c3O)ccc2N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H22N2O2S2/c29-24-13-11-21-14-18(15-23-25(30)27-26(31)32-23)8-12-22(21)28(24)16-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-10,12,14,30H,11,13,15-16H2,(H,27,31)
InChIKeyJMOVYBGMNAMFFK-UHFFFAOYSA-N
MW458.61 g/mol
LogP6.25
Rot. Bonds5

About 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one

6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one (PubChem CID 91065239) has the molecular formula C26H22N2O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one
PubChem CID91065239
Molecular FormulaC26H22N2O2S2
Molecular Weight458.61 g/mol
Exact Mass458.11
IUPAC Name6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2cc(Cc3sc(=S)[nH]c3O)ccc2N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H22N2O2S2/c29-24-13-11-21-14-18(15-23-25(30)27-26(31)32-23)8-12-22(21)28(24)16-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-10,12,14,30H,11,13,15-16H2,(H,27,31)
InChIKeyJMOVYBGMNAMFFK-UHFFFAOYSA-N
XLogP6.25
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-phenylphenyl)methyl]-7-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one
CID 141141986
1-benzyl-6-(1,3-thiazol-4-yl)-3,4-dihydroquinolin-2-one
CID 142740751
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-(4-fluorophenyl)acetamide
CID 16926873
1-[(4-fluorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79785399
1-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 1474972
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-(4-phenylphenyl)acetamide
CID 40946959
5-[[3-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
CID 91348619
1-benzyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 53135752
1-[(4-chlorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79784832
1-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(3,4-dichlorophenyl)urea
CID 30376488
2-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydroquinoline-6-carboxylic acid
CID 102711258
5-hydroxy-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 66596773

Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one (CID 91065239) is 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one is O=C1CCc2cc(Cc3sc(=S)[nH]c3O)ccc2N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one?
The InChIKey is JMOVYBGMNAMFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2S2/c29-24-13-11-21-14-18(15-23-25(30)27-26(31)32-23)8-12-22(21)28(24)16-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-10,12,14,30H,11,13,15-16H2,(H,27,31).
What are the key properties of 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one?
6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one has a molecular weight of 458.61 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 91065239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).