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

C17H10ClFN2O4S — CID 124640680

IUPAC(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H10ClFN2O4S/c18-13-8-12(19)6-5-11(13)9-20-16(22)15(26-17(20)23)7-10-3-1-2-4-14(10)21(24)25/h1-8H,9H2/b15-7+
InChIKeyHANUZKARPGRQJJ-VIZOYTHASA-N
MW392.80 g/mol
LogP4.62
Rot. Bonds4

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124640680) has the molecular formula C17H10ClFN2O4S and a molecular weight of 392.80 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124640680
Molecular FormulaC17H10ClFN2O4S
Molecular Weight392.80 g/mol
Exact Mass392.00
IUPAC Name(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H10ClFN2O4S/c18-13-8-12(19)6-5-11(13)9-20-16(22)15(26-17(20)23)7-10-3-1-2-4-14(10)21(24)25/h1-8H,9H2/b15-7+
InChIKeyHANUZKARPGRQJJ-VIZOYTHASA-N
XLogP4.62
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667741
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124641814
(5E)-3-[(4-iodophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668080
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667558
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667783
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668375
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667837
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667550
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667567
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667612
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 91690898
2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 124667608

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124640680) is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccc(F)cc1Cl.
What is the InChIKey of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HANUZKARPGRQJJ-VIZOYTHASA-N. The full InChI is InChI=1S/C17H10ClFN2O4S/c18-13-8-12(19)6-5-11(13)9-20-16(22)15(26-17(20)23)7-10-3-1-2-4-14(10)21(24)25/h1-8H,9H2/b15-7+.
What are the key properties of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 392.80 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).