2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol

C20H12F3N3OS — CID 137078966

IUPAC2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
SMILESOc1ccc(/N=N/c2cccc(C(F)(F)F)c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)12-4-3-5-13(10-12)25-26-14-8-9-17(27)15(11-14)19-24-16-6-1-2-7-18(16)28-19/h1-11,27H/b26-25+
InChIKeySUXCQMSJXRDUSC-OCEACIFDSA-N
MW399.40 g/mol
LogP7.10
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol

2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol (PubChem CID 137078966) has the molecular formula C20H12F3N3OS and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
PubChem CID137078966
Molecular FormulaC20H12F3N3OS
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
SMILESOc1ccc(/N=N/c2cccc(C(F)(F)F)c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)12-4-3-5-13(10-12)25-26-14-8-9-17(27)15(11-14)19-24-16-6-1-2-7-18(16)28-19/h1-11,27H/b26-25+
InChIKeySUXCQMSJXRDUSC-OCEACIFDSA-N
XLogP7.10
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
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
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
2-[5-(4-phenyldiazenylphenyl)-1,3-benzothiazol-2-yl]phenol
CID 174787290
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
CID 4029945
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530
2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol;2-(1,3-benzothiazol-2-yl)-4-(phosphanylideneamino)phenol;zinc
CID 135981535
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol (CID 137078966) is 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol is Oc1ccc(/N=N/c2cccc(C(F)(F)F)c2)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The InChIKey is SUXCQMSJXRDUSC-OCEACIFDSA-N. The full InChI is InChI=1S/C20H12F3N3OS/c21-20(22,23)12-4-3-5-13(10-12)25-26-14-8-9-17(27)15(11-14)19-24-16-6-1-2-7-18(16)28-19/h1-11,27H/b26-25+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol has a molecular weight of 399.40 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol is sourced from PubChem (CID 137078966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).