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

C12H11N3O4S — CID 5468282

IUPAC(5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H11N3O4S/c1-13(2)14-11(16)10(20-12(14)17)7-8-3-5-9(6-4-8)15(18)19/h3-7H,1-2H3/b10-7-
InChIKeyKDMUDFDUCZHUEI-YFHOEESVSA-N
MW293.30 g/mol
LogP2.11
Rot. Bonds3

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

(5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 5468282) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID5468282
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name(5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H11N3O4S/c1-13(2)14-11(16)10(20-12(14)17)7-8-3-5-9(6-4-8)15(18)19/h3-7H,1-2H3/b10-7-
InChIKeyKDMUDFDUCZHUEI-YFHOEESVSA-N
XLogP2.11
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.11
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 5468282) is (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CN(C)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KDMUDFDUCZHUEI-YFHOEESVSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-13(2)14-11(16)10(20-12(14)17)7-8-3-5-9(6-4-8)15(18)19/h3-7H,1-2H3/b10-7-.
What are the key properties of (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 293.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5468282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).