(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H20N2O6S — CID 126242279

IUPAC(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIInChI=1S/C21H20N2O6S/c1-28-11-3-10-22-20(24)19(30-21(22)25)13-15-6-8-18(9-7-15)29-14-16-4-2-5-17(12-16)23(26)27/h2,4-9,12-13H,3,10-11,14H2,1H3/b19-13+
InChIKeyQWDIGZHMDGFQPS-CPNJWEJPSA-N
MW428.47 g/mol
LogP4.25
Rot. Bonds9

About (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126242279) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126242279
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIInChI=1S/C21H20N2O6S/c1-28-11-3-10-22-20(24)19(30-21(22)25)13-15-6-8-18(9-7-15)29-14-16-4-2-5-17(12-16)23(26)27/h2,4-9,12-13H,3,10-11,14H2,1H3/b19-13+
InChIKeyQWDIGZHMDGFQPS-CPNJWEJPSA-N
XLogP4.25
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126061701
(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126244770
(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126024322
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
(5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126067229
3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2928096
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126107082
methyl 5-[[5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4234259
(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126251971
4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126239376
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
(5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126071892

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126242279) is (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O.
What is the InChIKey of (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QWDIGZHMDGFQPS-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-28-11-3-10-22-20(24)19(30-21(22)25)13-15-6-8-18(9-7-15)29-14-16-4-2-5-17(12-16)23(26)27/h2,4-9,12-13H,3,10-11,14H2,1H3/b19-13+.
What are the key properties of (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.47 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126242279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).