(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H18N2O6S — CID 126357346

IUPAC(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C21H18N2O6S/c1-13(2)29-17-9-3-14(4-10-17)11-19-20(25)22(21(26)30-19)12-18(24)15-5-7-16(8-6-15)23(27)28/h3-11,13H,12H2,1-2H3/b19-11-
InChIKeyXWYHVEHAJFJAIB-ODLFYWEKSA-N
MW426.45 g/mol
LogP4.30
Rot. Bonds7

About (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126357346) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126357346
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C21H18N2O6S/c1-13(2)29-17-9-3-14(4-10-17)11-19-20(25)22(21(26)30-19)12-18(24)15-5-7-16(8-6-15)23(27)28/h3-11,13H,12H2,1-2H3/b19-11-
InChIKeyXWYHVEHAJFJAIB-ODLFYWEKSA-N
XLogP4.30
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.30
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'}

Analyze (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262
2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126357328
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361289
(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126348200
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 44613024
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126359318
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126344589
(5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126360769
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126349725
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126357346) is (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XWYHVEHAJFJAIB-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-13(2)29-17-9-3-14(4-10-17)11-19-20(25)22(21(26)30-19)12-18(24)15-5-7-16(8-6-15)23(27)28/h3-11,13H,12H2,1-2H3/b19-11-.
What are the key properties of (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 426.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126357346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).