(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C15H12N2O6S — CID 1317593

IUPAC(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H12N2O6S/c1-4-5-16-14(18)13(24-15(16)19)7-9-6-11(22-2)12(23-3)8-10(9)17(20)21/h1,6-8H,5H2,2-3H3/b13-7+
InChIKeyZVHHKTFUCHSXCK-NTUHNPAUSA-N
MW348.34 g/mol
LogP2.28
Rot. Bonds5

About (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1317593) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1317593
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Name(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H12N2O6S/c1-4-5-16-14(18)13(24-15(16)19)7-9-6-11(22-2)12(23-3)8-10(9)17(20)21/h1,6-8H,5H2,2-3H3/b13-7+
InChIKeyZVHHKTFUCHSXCK-NTUHNPAUSA-N
XLogP2.28
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913856
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208920
(5E)-3-[(2R)-butan-2-yl]-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023765
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376465
2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate
CID 2289419
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051842
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1227944
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073303
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1315177
(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326908
4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
CID 2285231
2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130215

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1317593) is (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is ZVHHKTFUCHSXCK-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H12N2O6S/c1-4-5-16-14(18)13(24-15(16)19)7-9-6-11(22-2)12(23-3)8-10(9)17(20)21/h1,6-8H,5H2,2-3H3/b13-7+.
What are the key properties of (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 348.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1317593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).