N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C21H22N2O6S2 — CID 2141645

IUPACN-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCOCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O6S2/c1-28-12-6-11-23-20(25)19(14-15-9-10-17(24)18(13-15)29-2)30-21(23)22-31(26,27)16-7-4-3-5-8-16/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3/b19-14+,22-21?
InChIKeyLHPPYHKSLXFIOM-QTQSSRPMSA-N
MW462.55 g/mol
LogP3.10
Rot. Bonds8

About N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 2141645) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID2141645
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC NameN-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCOCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O6S2/c1-28-12-6-11-23-20(25)19(14-15-9-10-17(24)18(13-15)29-2)30-21(23)22-31(26,27)16-7-4-3-5-8-16/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3/b19-14+,22-21?
InChIKeyLHPPYHKSLXFIOM-QTQSSRPMSA-N
XLogP3.10
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4617574
N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157210
(NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6082988
N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 5201421
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51445558
N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 2141638
N-[5-[(2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4653048
(NE)-N-[(5Z)-3-ethyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6053632
N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3273636
(NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6148566
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126129262
N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135447187

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 2141645) is N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is COCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is LHPPYHKSLXFIOM-QTQSSRPMSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-28-12-6-11-23-20(25)19(14-15-9-10-17(24)18(13-15)29-2)30-21(23)22-31(26,27)16-7-4-3-5-8-16/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3/b19-14+,22-21?.
What are the key properties of N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 462.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 2141645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).