(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H18N2O7S — CID 124667238

IUPAC(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC
InChIInChI=1S/C20H18N2O7S/c1-27-15-8-12(9-16(28-2)18(15)29-3)10-17-19(23)21(20(24)30-17)11-13-6-4-5-7-14(13)22(25)26/h4-10H,11H2,1-3H3/b17-10+
InChIKeyZBVBEFHCQHGNKC-LICLKQGHSA-N
MW430.44 g/mol
LogP3.86
Rot. Bonds7

About (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667238) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124667238
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC
InChIInChI=1S/C20H18N2O7S/c1-27-15-8-12(9-16(28-2)18(15)29-3)10-17-19(23)21(20(24)30-17)11-13-6-4-5-7-14(13)22(25)26/h4-10H,11H2,1-3H3/b17-10+
InChIKeyZBVBEFHCQHGNKC-LICLKQGHSA-N
XLogP3.86
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667204
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666777
3-[(2-chlorophenyl)methyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904479
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1344729
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667107
(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667273
(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667243
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzamide
CID 6091920
2-[2-methoxy-4-[[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 3663389
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 18773139

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667238) is (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC.
What is the InChIKey of (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZBVBEFHCQHGNKC-LICLKQGHSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-27-15-8-12(9-16(28-2)18(15)29-3)10-17-19(23)21(20(24)30-17)11-13-6-4-5-7-14(13)22(25)26/h4-10H,11H2,1-3H3/b17-10+.
What are the key properties of (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 430.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).