2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C19H19N3O5S2 — CID 162656705

IUPAC2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc(OC)c1O
InChIInChI=1S/C19H19N3O5S2/c1-26-16-8-12(9-17(27-2)18(16)23)10-20-22-19-21-15(11-28-19)13-4-6-14(7-5-13)29(3,24)25/h4-11,23H,1-3H3,(H,21,22)/b20-10+
InChIKeyYXDZLKZATHLEFT-KEBDBYFISA-N
MW433.51 g/mol
LogP3.38
Rot. Bonds7

About 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 162656705) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID162656705
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc(OC)c1O
InChIInChI=1S/C19H19N3O5S2/c1-26-16-8-12(9-17(27-2)18(16)23)10-20-22-19-21-15(11-28-19)13-4-6-14(7-5-13)29(3,24)25/h4-11,23H,1-3H3,(H,21,22)/b20-10+
InChIKeyYXDZLKZATHLEFT-KEBDBYFISA-N
XLogP3.38
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 136781775
3-methoxy-5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135571881
2-chloro-4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 136781753
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
2-methoxy-4-[(E)-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135585610
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402
4-(4-chlorophenyl)-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 5450131
2-methoxy-5-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110339446
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531994
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110530024
4-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 73450398

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 162656705) is 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is COc1cc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is YXDZLKZATHLEFT-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-26-16-8-12(9-17(27-2)18(16)23)10-20-22-19-21-15(11-28-19)13-4-6-14(7-5-13)29(3,24)25/h4-11,23H,1-3H3,(H,21,22)/b20-10+.
What are the key properties of 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 433.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 162656705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).