N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C20H20N2O6S2 — CID 2141638

IUPACN-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCOCCCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O6S2/c1-28-11-5-10-22-19(25)18(12-14-8-9-15(23)13-17(14)24)29-20(22)21-30(26,27)16-6-3-2-4-7-16/h2-4,6-9,12-13,23-24H,5,10-11H2,1H3/b18-12-,21-20?
InChIKeyQKSHOVWCXNOZEK-MORMLQEESA-N
MW448.52 g/mol
LogP2.80
Rot. Bonds7

About N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 2141638) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID2141638
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC NameN-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCOCCCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O6S2/c1-28-11-5-10-22-19(25)18(12-14-8-9-15(23)13-17(14)24)29-20(22)21-30(26,27)16-6-3-2-4-7-16/h2-4,6-9,12-13,23-24H,5,10-11H2,1H3/b18-12-,21-20?
InChIKeyQKSHOVWCXNOZEK-MORMLQEESA-N
XLogP2.80
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[5-[(2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4653048
N-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 2141645
N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157210
N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273188
(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
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
N-[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4617574
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51445558
5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3947839
(NE)-N-[(5Z)-3-ethyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6053632
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 1236598

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 2141638) is N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is COCCCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is QKSHOVWCXNOZEK-MORMLQEESA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-28-11-5-10-22-19(25)18(12-14-8-9-15(23)13-17(14)24)29-20(22)21-30(26,27)16-6-3-2-4-7-16/h2-4,6-9,12-13,23-24H,5,10-11H2,1H3/b18-12-,21-20?.
What are the key properties of N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 448.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 2141638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).