4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione

C17H12F3N3O2S2 — CID 137276892

IUPAC4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione
SMILESCOc1ccccc1/N=N/c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H12F3N3O2S2/c1-25-13-8-3-2-7-12(13)21-22-14-15(24)23(16(26)27-14)11-6-4-5-10(9-11)17(18,19)20/h2-9,24H,1H3/b22-21+
InChIKeyYAAZUFBKPVTQOQ-QURGRASLSA-N
MW411.43 g/mol
LogP6.42
Rot. Bonds4

About 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione

4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione (PubChem CID 137276892) has the molecular formula C17H12F3N3O2S2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione
PubChem CID137276892
Molecular FormulaC17H12F3N3O2S2
Molecular Weight411.43 g/mol
Exact Mass411.03
IUPAC Name4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione
SMILESCOc1ccccc1/N=N/c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H12F3N3O2S2/c1-25-13-8-3-2-7-12(13)21-22-14-15(24)23(16(26)27-14)11-6-4-5-10(9-11)17(18,19)20/h2-9,24H,1H3/b22-21+
InChIKeyYAAZUFBKPVTQOQ-QURGRASLSA-N
XLogP6.42
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxyphenyl)-2,5-bis(sulfanylidene)-3-[3-(trifluoromethyl)phenyl]-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126475888
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
5-(bromomethyl)-6-(2,5-dimethoxyphenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 177381041
1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 158479987
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
2-methoxy-5-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
CID 145101520
[2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 90723314
N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 3856501
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
3-chloro-4-(2-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110583854
N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
CID 71830947
(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 2311624

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione (CID 137276892) is 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione is COc1ccccc1/N=N/c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione?
The InChIKey is YAAZUFBKPVTQOQ-QURGRASLSA-N. The full InChI is InChI=1S/C17H12F3N3O2S2/c1-25-13-8-3-2-7-12(13)21-22-14-15(24)23(16(26)27-14)11-6-4-5-10(9-11)17(18,19)20/h2-9,24H,1H3/b22-21+.
What are the key properties of 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione?
4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione has a molecular weight of 411.43 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2-methoxyphenyl)diazenyl]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 137276892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).