2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol

C71H49F9N6O8S2 — CID 162126914

IUPAC2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol
SMILESO/C(=C\c1nc2ccccc2o1)C(F)(F)F.O/C(=C\c1nc2ccccc2s1)C(F)(F)F.O=C(C=C1Cc2ccccc2N1)C(F)(F)F.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1C1=Nc2ccccc2C1
InChIInChI=1S/C14H11NO.C13H9NO2.C13H9NOS.C11H8F3NO.C10H6F3NO2.C10H6F3NOS/c16-14-8-4-2-6-11(14)13-9-10-5-1-3-7-12(10)15-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;12-11(13,14)10(16)6-8-5-7-3-1-2-4-9(7)15-8;2*11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1-8,16H,9H2;2*1-8,15H;1-4,6,15H,5H2;2*1-5,15H/b;;;;2*8-5-
InChIKeyVKKDXEKTBUAJQF-NDUADCLQSA-N
MW1349.32 g/mol
LogP19.65
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol

2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol (PubChem CID 162126914) has the molecular formula C71H49F9N6O8S2 and a molecular weight of 1349.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol
PubChem CID162126914
Molecular FormulaC71H49F9N6O8S2
Molecular Weight1349.32 g/mol
Exact Mass1348.29
IUPAC Name2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol
SMILESO/C(=C\c1nc2ccccc2o1)C(F)(F)F.O/C(=C\c1nc2ccccc2s1)C(F)(F)F.O=C(C=C1Cc2ccccc2N1)C(F)(F)F.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1C1=Nc2ccccc2C1
InChIInChI=1S/C14H11NO.C13H9NO2.C13H9NOS.C11H8F3NO.C10H6F3NO2.C10H6F3NOS/c16-14-8-4-2-6-11(14)13-9-10-5-1-3-7-12(10)15-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;12-11(13,14)10(16)6-8-5-7-3-1-2-4-9(7)15-8;2*11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1-8,16H,9H2;2*1-8,15H;1-4,6,15H,5H2;2*1-5,15H/b;;;;2*8-5-
InChIKeyVKKDXEKTBUAJQF-NDUADCLQSA-N
XLogP19.65
TPSA220.45 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001349.32
LogP ≤ 519.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol with MolForge

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Related Compounds

5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746
2-(1,3-Benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;ZINC
CID 136074735
2-(1,3-Benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzoxazol-2-yl)-4-phenylphenol;ZINC
CID 136130768
2-[6-(1,3-Benzothiazol-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
CID 146513469
Diberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-1-methyl-2-oxoquinolin-4-olate;3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-methylquinolin-2-one;3-(1,3-benzoxazol-3-ium-2-yl)-1-methyl-2-oxoquinolin-4-olate;3-(1,3-benzoxazol-2-yl)-4-hydroxy-1-methylquinolin-2-one;ZINC
CID 157266676
Tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene
CID 157304553
9-[2-(1,3-benzothiazol-2-yl)phenyl]-N,N-bis[9-[2-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]carbazol-3-amine;9-[2-(1,3-benzoxazol-2-yl)phenyl]-N,N-bis[9-[2-(1,3-benzoxazol-2-yl)phenyl]carbazol-3-yl]carbazol-3-amine
CID 157710681
1-[3-(1,3-Benzothiazol-2-yl)-4-hydroxyphenyl]-3-naphthalen-1-ylurea;1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea;1-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-phenylurea
CID 157750962
Bis(2-(1,3-benzothiazol-2-yl)phenol);bis(2-(1,3-benzoxazol-2-yl)phenol);ZINC
CID 157885645
2-(5-Phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol
CID 158075949
1-(1-benzofuran-2-yl)-2-methylpropan-1-one;1-(1,3-benzothiazol-2-yl)-2-methylpropan-1-one;1-(1-benzothiophen-2-yl)-2-methylpropan-1-one;1-(1,3-benzoxazol-2-yl)-2-methylpropan-1-one;1-(1H-indol-2-yl)-2-methylpropan-1-one
CID 158183597
2-[4-[6-[4-(1-Benzofuran-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;2-[4-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzothiazole;2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 158455822

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol (CID 162126914) is 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol is O/C(=C\c1nc2ccccc2o1)C(F)(F)F.O/C(=C\c1nc2ccccc2s1)C(F)(F)F.O=C(C=C1Cc2ccccc2N1)C(F)(F)F.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1C1=Nc2ccccc2C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol?
The InChIKey is VKKDXEKTBUAJQF-NDUADCLQSA-N. The full InChI is InChI=1S/C14H11NO.C13H9NO2.C13H9NOS.C11H8F3NO.C10H6F3NO2.C10H6F3NOS/c16-14-8-4-2-6-11(14)13-9-10-5-1-3-7-12(10)15-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;12-11(13,14)10(16)6-8-5-7-3-1-2-4-9(7)15-8;2*11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1-8,16H,9H2;2*1-8,15H;1-4,6,15H,5H2;2*1-5,15H/b;;;;2*8-5-.
What are the key properties of 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol?
2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol has a molecular weight of 1349.32 g/mol, XLogP of 19.65, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)phenol;(Z)-1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;2-(1,3-benzoxazol-2-yl)phenol;(Z)-1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol;3-(1,3-dihydroindol-2-ylidene)-1,1,1-trifluoropropan-2-one;2-(3H-indol-2-yl)phenol is sourced from PubChem (CID 162126914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).