2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc

C32H20F2N2O2S2Zn — CID 135981533

IUPAC2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc
SMILESOc1ccc(-c2ccc(F)cc2)cc1-c1nc2ccccc2s1.Oc1ccc(F)cc1-c1nc2ccccc2s1.[Zn]
InChIInChI=1S/C19H12FNOS.C13H8FNOS.Zn/c20-14-8-5-12(6-9-14)13-7-10-17(22)15(11-13)19-21-16-3-1-2-4-18(16)23-19;14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13;/h1-11,22H;1-7,16H;
InChIKeyYTPGDEXQHFAJPP-UHFFFAOYSA-N
MW632.04 g/mol
LogP9.28
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc

2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc (PubChem CID 135981533) has the molecular formula C32H20F2N2O2S2Zn and a molecular weight of 632.04 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc
PubChem CID135981533
Molecular FormulaC32H20F2N2O2S2Zn
Molecular Weight632.04 g/mol
Exact Mass630.02
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc
SMILESOc1ccc(-c2ccc(F)cc2)cc1-c1nc2ccccc2s1.Oc1ccc(F)cc1-c1nc2ccccc2s1.[Zn]
InChIInChI=1S/C19H12FNOS.C13H8FNOS.Zn/c20-14-8-5-12(6-9-14)13-7-10-17(22)15(11-13)19-21-16-3-1-2-4-18(16)23-19;14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13;/h1-11,22H;1-7,16H;
InChIKeyYTPGDEXQHFAJPP-UHFFFAOYSA-N
XLogP9.28
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.04
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
CID 138753339
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621757
3-(Benzo[D]thiazol-2-YL)-[1,1'-biphenyl]-4-OL
CID 135977741
[2-(1,3-Benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite
CID 71080659
2-(Benzo[D]thiazol-2-YL)-4-(trifluoromethyl)phenol
CID 135553198
Bis[2-(2-benzothiazolyl)phenolato]zinc(II)
CID 135980023
2-(Benzo[d]thiazol-2-yl)-4-(4-fluorophenyl)phenol
CID 135981534
Tris(2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol);ZINC
CID 136205201
4-[4-(1,3-Benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol
CID 142679335
CID 157559643
CID 157559643
CID 158242760
CID 158242760

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc (CID 135981533) is 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc is Oc1ccc(-c2ccc(F)cc2)cc1-c1nc2ccccc2s1.Oc1ccc(F)cc1-c1nc2ccccc2s1.[Zn].
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc?
The InChIKey is YTPGDEXQHFAJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNOS.C13H8FNOS.Zn/c20-14-8-5-12(6-9-14)13-7-10-17(22)15(11-13)19-21-16-3-1-2-4-18(16)23-19;14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13;/h1-11,22H;1-7,16H;.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc?
2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc has a molecular weight of 632.04 g/mol, XLogP of 9.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;zinc is sourced from PubChem (CID 135981533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).