3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide

C22H26N4O4S2 — CID 135607789

IUPAC3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N(CC)CC)c3)cs2)ccc1O
InChIInChI=1S/C22H26N4O4S2/c1-4-26(5-2)32(28,29)18-9-7-8-17(13-18)19-15-31-22(24-19)25-23-14-16-10-11-20(27)21(12-16)30-6-3/h7-15,27H,4-6H2,1-3H3,(H,24,25)/b23-14+
InChIKeyLZHSPQDZDTWDOJ-OEAKJJBVSA-N
MW474.61 g/mol
LogP4.39
Rot. Bonds10

About 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide

3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 135607789) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
PubChem CID135607789
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N(CC)CC)c3)cs2)ccc1O
InChIInChI=1S/C22H26N4O4S2/c1-4-26(5-2)32(28,29)18-9-7-8-17(13-18)19-15-31-22(24-19)25-23-14-16-10-11-20(27)21(12-16)30-6-3/h7-15,27H,4-6H2,1-3H3,(H,24,25)/b23-14+
InChIKeyLZHSPQDZDTWDOJ-OEAKJJBVSA-N
XLogP4.39
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N,N-diethyl-3-[2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 4701560
2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1400261
4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 4701496
2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 4701491
4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135473241
2-ethoxy-4-[[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 5231062
3-[2-(2-benzylidenehydrazinyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
CID 4701435
4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135585604
2-methoxy-4-[(Z)-[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135650246
4-[(E)-[[4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135607803
N,N-diethyl-4-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 6276601

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (CID 135607789) is 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is CCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N(CC)CC)c3)cs2)ccc1O.
What is the InChIKey of 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is LZHSPQDZDTWDOJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-4-26(5-2)32(28,29)18-9-7-8-17(13-18)19-15-31-22(24-19)25-23-14-16-10-11-20(27)21(12-16)30-6-3/h7-15,27H,4-6H2,1-3H3,(H,24,25)/b23-14+.
What are the key properties of 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 474.61 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 135607789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).