(5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C15H6F3N5O4S2 — CID 57403573

IUPAC(5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2c(-c3ccc([N+](=O)[O-])cc3)nc3sc(C(F)(F)F)nn23)S1
InChIInChI=1S/C15H6F3N5O4S2/c16-15(17,18)12-21-22-8(5-9-11(24)20-14(25)28-9)10(19-13(22)29-12)6-1-3-7(4-2-6)23(26)27/h1-5H,(H,20,24,25)/b9-5-
InChIKeyUGVQJVDPMPHSSN-UITAMQMPSA-N
MW441.37 g/mol
LogP3.71
Rot. Bonds3

About (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57403573) has the molecular formula C15H6F3N5O4S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57403573
Molecular FormulaC15H6F3N5O4S2
Molecular Weight441.37 g/mol
Exact Mass440.98
IUPAC Name(5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2c(-c3ccc([N+](=O)[O-])cc3)nc3sc(C(F)(F)F)nn23)S1
InChIInChI=1S/C15H6F3N5O4S2/c16-15(17,18)12-21-22-8(5-9-11(24)20-14(25)28-9)10(19-13(22)29-12)6-1-3-7(4-2-6)23(26)27/h1-5H,(H,20,24,25)/b9-5-
InChIKeyUGVQJVDPMPHSSN-UITAMQMPSA-N
XLogP3.71
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 57403573) is (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2c(-c3ccc([N+](=O)[O-])cc3)nc3sc(C(F)(F)F)nn23)S1.
What is the InChIKey of (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UGVQJVDPMPHSSN-UITAMQMPSA-N. The full InChI is InChI=1S/C15H6F3N5O4S2/c16-15(17,18)12-21-22-8(5-9-11(24)20-14(25)28-9)10(19-13(22)29-12)6-1-3-7(4-2-6)23(26)27/h1-5H,(H,20,24,25)/b9-5-.
What are the key properties of (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-(4-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57403573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).