3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C17H15N3O3S2 — CID 162655076

IUPAC3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCS(=O)(=O)c1ccc(-c2csc(N/N=C/c3cccc(O)c3)n2)cc1
InChIInChI=1S/C17H15N3O3S2/c1-25(22,23)15-7-5-13(6-8-15)16-11-24-17(19-16)20-18-10-12-3-2-4-14(21)9-12/h2-11,21H,1H3,(H,19,20)/b18-10+
InChIKeyBJNKRYAVNXGRPH-VCHYOVAHSA-N
MW373.46 g/mol
LogP3.37
Rot. Bonds5

About 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 162655076) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID162655076
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCS(=O)(=O)c1ccc(-c2csc(N/N=C/c3cccc(O)c3)n2)cc1
InChIInChI=1S/C17H15N3O3S2/c1-25(22,23)15-7-5-13(6-8-15)16-11-24-17(19-16)20-18-10-12-3-2-4-14(21)9-12/h2-11,21H,1H3,(H,19,20)/b18-10+
InChIKeyBJNKRYAVNXGRPH-VCHYOVAHSA-N
XLogP3.37
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-{2-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,3-thiazol-4-yl}-N,N-dimethylbenzenesulfonamide
CID 135548673
(E)-4-(2-(2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl)thiazol-4-yl)-N,N-dimethylbenzenesulfonamide
CID 135650114
3-(2-Amino-1,3-thiazol-4-yl)phenol
CID 1497786
N-[4-(4-Hydroxy-3-methyl-phenyl)-thiazol-2-yl]-4-methyl-benzenesulfonamide
CID 10522547
3-[(E)-{(2E)-[4-(3-nitrophenyl)-1,3-thiazol-2(3H)-ylidene]hydrazinylidene}methyl]phenol
CID 5710833
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 162659028
2-methoxy-5-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 162659125
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 162663206
4-methoxy-2-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 162668973
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 162670783
3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol
CID 137241590
3-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol
CID 136048762

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 162655076) is 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is CS(=O)(=O)c1ccc(-c2csc(N/N=C/c3cccc(O)c3)n2)cc1.
What is the InChIKey of 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is BJNKRYAVNXGRPH-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-25(22,23)15-7-5-13(6-8-15)16-11-24-17(19-16)20-18-10-12-3-2-4-14(21)9-12/h2-11,21H,1H3,(H,19,20)/b18-10+.
What are the key properties of 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 373.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 162655076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).