3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc

C23H18N2O2SZn — CID 161102870

IUPAC3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc
SMILESC.O=c1c(-c2nc3ccccc3s2)c(O)c2ccccc2n1-c1ccccc1.[Zn]
InChIInChI=1S/C22H14N2O2S.CH4.Zn/c25-20-15-10-4-6-12-17(15)24(14-8-2-1-3-9-14)22(26)19(20)21-23-16-11-5-7-13-18(16)27-21;;/h1-13,25H;1H4;
InChIKeyNDNSWJJQWANQIY-UHFFFAOYSA-N
MW451.87 g/mol
LogP5.61
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc

3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc (PubChem CID 161102870) has the molecular formula C23H18N2O2SZn and a molecular weight of 451.87 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc
PubChem CID161102870
Molecular FormulaC23H18N2O2SZn
Molecular Weight451.87 g/mol
Exact Mass450.04
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc
SMILESC.O=c1c(-c2nc3ccccc3s2)c(O)c2ccccc2n1-c1ccccc1.[Zn]
InChIInChI=1S/C22H14N2O2S.CH4.Zn/c25-20-15-10-4-6-12-17(15)24(14-8-2-1-3-9-14)22(26)19(20)21-23-16-11-5-7-13-18(16)27-21;;/h1-13,25H;1H4;
InChIKeyNDNSWJJQWANQIY-UHFFFAOYSA-N
XLogP5.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(1,2-oxazol-3-yl)-1-phenylquinolin-2-one
CID 135449722
2-(5-phenylindolo[3,2-b]indol-10-yl)-1,3-benzothiazole
CID 121298561
2-[4-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 171756549
4-hydroxy-3-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)sulfanyl-1-phenylquinolin-2-one
CID 102581403
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
CID 137273564
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 149057989
3-ethyl-4-hydroxy-1-phenylquinolin-2-one
CID 54677985
2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol
CID 136865282
4-hydroxy-1-phenyl-3-phenylsulfanylquinolin-2-one
CID 54685600
4-hydroxy-3-[5-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)pentyl]-1-phenylquinolin-2-one
CID 110273136
2-(4-carbazol-9-ylphenyl)-5-phenyl-[1,3]thiazolo[4,5-b]acridin-10-one
CID 90201692
3-(benzenesulfonyl)-4-hydroxy-1-phenylquinolin-2-one
CID 54705173

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc (CID 161102870) is 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc is C.O=c1c(-c2nc3ccccc3s2)c(O)c2ccccc2n1-c1ccccc1.[Zn].
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc?
The InChIKey is NDNSWJJQWANQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S.CH4.Zn/c25-20-15-10-4-6-12-17(15)24(14-8-2-1-3-9-14)22(26)19(20)21-23-16-11-5-7-13-18(16)27-21;;/h1-13,25H;1H4;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc?
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc has a molecular weight of 451.87 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc is sourced from PubChem (CID 161102870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).