2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C22H24N4O4S2 — CID 1400261

IUPAC2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCCOc1cc(C=NNc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)ccc1O
InChIInChI=1S/C22H24N4O4S2/c1-2-30-21-12-16(8-9-20(21)27)14-23-25-22-24-19(15-31-22)17-6-5-7-18(13-17)32(28,29)26-10-3-4-11-26/h5-9,12-15,27H,2-4,10-11H2,1H3,(H,24,25)
InChIKeyNKGQBBLXXMEKLM-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.14
Rot. Bonds8

About 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 1400261) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID1400261
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCCOc1cc(C=NNc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)ccc1O
InChIInChI=1S/C22H24N4O4S2/c1-2-30-21-12-16(8-9-20(21)27)14-23-25-22-24-19(15-31-22)17-6-5-7-18(13-17)32(28,29)26-10-3-4-11-26/h5-9,12-15,27H,2-4,10-11H2,1H3,(H,24,25)
InChIKeyNKGQBBLXXMEKLM-UHFFFAOYSA-N
XLogP4.14
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.14
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

4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 4701496
2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 4701491
2-ethoxy-4-[[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 5231062
3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 135607789
2-methoxy-4-[(Z)-[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135650246
4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135585604
2-methoxy-4-[(E)-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135585610
2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
4-[(E)-[[4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135607803
4-[3-(azepan-1-ylsulfonyl)phenyl]-N-[(4-chlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 4701555
N-[(3-chlorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 4701481
3-[[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1402433

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 1400261) is 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is CCOc1cc(C=NNc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)ccc1O.
What is the InChIKey of 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is NKGQBBLXXMEKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-2-30-21-12-16(8-9-20(21)27)14-23-25-22-24-19(15-31-22)17-6-5-7-18(13-17)32(28,29)26-10-3-4-11-26/h5-9,12-15,27H,2-4,10-11H2,1H3,(H,24,25).
What are the key properties of 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 472.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 1400261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).