2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc

C38H27N4O2PS2Zn — CID 135981535

IUPAC2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc
SMILESOc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1.[H]/P=N/c1ccc(O)c(-c2nc3ccccc3s2)c1.[Zn]
InChIInChI=1S/C25H18N2OS.C13H9N2OPS.Zn/c28-23-16-15-20(17-21(23)25-26-22-13-7-8-14-24(22)29-25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19;16-11-6-5-8(15-17)7-9(11)13-14-10-3-1-2-4-12(10)18-13;/h1-17,28H;1-7,16-17H;
InChIKeyVJLVNJASHWLCOG-UHFFFAOYSA-N
MW732.16 g/mol
LogP11.76
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc

2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc (PubChem CID 135981535) has the molecular formula C38H27N4O2PS2Zn and a molecular weight of 732.16 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc
PubChem CID135981535
Molecular FormulaC38H27N4O2PS2Zn
Molecular Weight732.16 g/mol
Exact Mass730.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc
SMILESOc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1.[H]/P=N/c1ccc(O)c(-c2nc3ccccc3s2)c1.[Zn]
InChIInChI=1S/C25H18N2OS.C13H9N2OPS.Zn/c28-23-16-15-20(17-21(23)25-26-22-13-7-8-14-24(22)29-25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19;16-11-6-5-8(15-17)7-9(11)13-14-10-3-1-2-4-12(10)18-13;/h1-17,28H;1-7,16-17H;
InChIKeyVJLVNJASHWLCOG-UHFFFAOYSA-N
XLogP11.76
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.16
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
CID 137078966
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
CID 3095792
2-N,2-N,2-N',2-N',7-N',7-N'-hexakis-phenyl-7-(phosphanylideneamino)-9,9'-spirobi[fluorene]-2,2',7'-triamine
CID 58084568
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
CID 4029945
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol
CID 2210450
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc (CID 135981535) is 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc is Oc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2s1.[H]/P=N/c1ccc(O)c(-c2nc3ccccc3s2)c1.[Zn].
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc?
The InChIKey is VJLVNJASHWLCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2OS.C13H9N2OPS.Zn/c28-23-16-15-20(17-21(23)25-26-22-13-7-8-14-24(22)29-25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19;16-11-6-5-8(15-17)7-9(11)13-14-10-3-1-2-4-12(10)18-13;/h1-17,28H;1-7,16-17H;.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc?
2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc has a molecular weight of 732.16 g/mol, XLogP of 11.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc is sourced from PubChem (CID 135981535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).