(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C21H18N2O6S — CID 126073303

IUPAC(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C21H18N2O6S/c1-3-9-22-20(24)19(30-21(22)25)11-15-10-17(28-2)18(12-16(15)23(26)27)29-13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3/b19-11+
InChIKeyDMOKLTUQIOTHDQ-YBFXNURJSA-N
MW426.45 g/mol
LogP4.40
Rot. Bonds8

About (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126073303) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126073303
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C21H18N2O6S/c1-3-9-22-20(24)19(30-21(22)25)11-15-10-17(28-2)18(12-16(15)23(26)27)29-13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3/b19-11+
InChIKeyDMOKLTUQIOTHDQ-YBFXNURJSA-N
XLogP4.40
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(5E)-3-[(4-fluorophenyl)methyl]-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663740
2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665765
[(2R)-butan-2-yl] 2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126204283
(5Z)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126223661
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6141405
(5Z)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126215929
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1305962
(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126108876
5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348609
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376465
butyl 2-chloro-5-[[2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126200599
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1317593

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126073303) is (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is DMOKLTUQIOTHDQ-YBFXNURJSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-3-9-22-20(24)19(30-21(22)25)11-15-10-17(28-2)18(12-16(15)23(26)27)29-13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3/b19-11+.
What are the key properties of (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 426.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126073303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).