(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C17H10Cl2N2O4S — CID 177382557

IUPAC(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10Cl2N2O4S/c18-13-5-2-6-14(19)12(13)8-15-16(22)20(17(23)26-15)9-10-3-1-4-11(7-10)21(24)25/h1-8H,9H2/b15-8-
InChIKeyUDMYIYYDWJXATK-NVNXTCNLSA-N
MW409.25 g/mol
LogP5.14
Rot. Bonds4

About (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 177382557) has the molecular formula C17H10Cl2N2O4S and a molecular weight of 409.25 g/mol. Its IUPAC name is (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID177382557
Molecular FormulaC17H10Cl2N2O4S
Molecular Weight409.25 g/mol
Exact Mass407.97
IUPAC Name(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10Cl2N2O4S/c18-13-5-2-6-14(19)12(13)8-15-16(22)20(17(23)26-15)9-10-3-1-4-11(7-10)21(24)25/h1-8H,9H2/b15-8-
InChIKeyUDMYIYYDWJXATK-NVNXTCNLSA-N
XLogP5.14
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.25
LogP ≤ 55.14
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 177382557) is (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UDMYIYYDWJXATK-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H10Cl2N2O4S/c18-13-5-2-6-14(19)12(13)8-15-16(22)20(17(23)26-15)9-10-3-1-4-11(7-10)21(24)25/h1-8H,9H2/b15-8-.
What are the key properties of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.25 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177382557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).