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

C18H11ClN2O5S — CID 126357939

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11ClN2O5S/c19-13-5-1-11(2-6-13)9-16-17(23)20(18(24)27-16)10-15(22)12-3-7-14(8-4-12)21(25)26/h1-9H,10H2/b16-9+
InChIKeyUXLNXMNPRYEKRS-CXUHLZMHSA-N
MW402.82 g/mol
LogP4.17
Rot. Bonds5

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

(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126357939) has the molecular formula C18H11ClN2O5S and a molecular weight of 402.82 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126357939
Molecular FormulaC18H11ClN2O5S
Molecular Weight402.82 g/mol
Exact Mass402.01
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11ClN2O5S/c19-13-5-1-11(2-6-13)9-16-17(23)20(18(24)27-16)10-15(22)12-3-7-14(8-4-12)21(25)26/h1-9H,10H2/b16-9+
InChIKeyUXLNXMNPRYEKRS-CXUHLZMHSA-N
XLogP4.17
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-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

(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262
N-(4-chlorophenyl)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632002
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1333414
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 20841128
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126357346
2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126357328
methyl 4-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1334641
(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361803
(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
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361289
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126362778

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126357939) is (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UXLNXMNPRYEKRS-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H11ClN2O5S/c19-13-5-1-11(2-6-13)9-16-17(23)20(18(24)27-16)10-15(22)12-3-7-14(8-4-12)21(25)26/h1-9H,10H2/b16-9+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 402.82 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126357939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).