(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C17H9F3N2O4S2 — CID 2262966

IUPAC(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9F3N2O4S2/c18-17(19,20)10-2-1-3-11(8-10)21-15(24)14(28-16(21)27)7-9-4-5-13(23)12(6-9)22(25)26/h1-8,23H/b14-7+
InChIKeyVEDVWEPQEGSNAP-VGOFMYFVSA-N
MW426.40 g/mol
LogP4.72
Rot. Bonds3

About (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 2262966) has the molecular formula C17H9F3N2O4S2 and a molecular weight of 426.40 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID2262966
Molecular FormulaC17H9F3N2O4S2
Molecular Weight426.40 g/mol
Exact Mass426.00
IUPAC Name(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9F3N2O4S2/c18-17(19,20)10-2-1-3-11(8-10)21-15(24)14(28-16(21)27)7-9-4-5-13(23)12(6-9)22(25)26/h1-8,23H/b14-7+
InChIKeyVEDVWEPQEGSNAP-VGOFMYFVSA-N
XLogP4.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096
(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6257856
(5E)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 46742291
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2190283
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291610
(5E)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126336351
(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126355485
(5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 50872035
[2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate
CID 50871526
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 88945871

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 2262966) is (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is VEDVWEPQEGSNAP-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H9F3N2O4S2/c18-17(19,20)10-2-1-3-11(8-10)21-15(24)14(28-16(21)27)7-9-4-5-13(23)12(6-9)22(25)26/h1-8,23H/b14-7+.
What are the key properties of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 426.40 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2262966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).