(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C18H13ClN2O4S — CID 126207781

IUPAC(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H13ClN2O4S/c19-15-7-6-14(21(24)25)10-13(15)11-16-17(22)20(18(23)26-16)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2/b16-11-
InChIKeyMLMHABGAKNZNCR-WJDWOHSUSA-N
MW388.83 g/mol
LogP4.53
Rot. Bonds5

About (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126207781) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126207781
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H13ClN2O4S/c19-15-7-6-14(21(24)25)10-13(15)11-16-17(22)20(18(23)26-16)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2/b16-11-
InChIKeyMLMHABGAKNZNCR-WJDWOHSUSA-N
XLogP4.53
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.53
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)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217529
3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334980
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012432
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126355936
(5Z)-3-(2-phenylethyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126014629
2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126364648
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126139874
N-(2-chlorophenyl)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126260250
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
(5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126219443
2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 2286262
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87838274

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126207781) is (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1CCc1ccccc1.
What is the InChIKey of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is MLMHABGAKNZNCR-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c19-15-7-6-14(21(24)25)10-13(15)11-16-17(22)20(18(23)26-16)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2/b16-11-.
What are the key properties of (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 388.83 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126207781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).