(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione

C18H8F3N3O5S — CID 142611694

IUPAC(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)N1c1ccc2nc(C(F)(F)F)ccc2c1
InChIInChI=1S/C18H8F3N3O5S/c19-18(20,21)14-5-1-9-7-10(2-4-12(9)22-14)23-16(25)13(30-17(23)26)8-11-3-6-15(29-11)24(27)28/h1-8H/b13-8-
InChIKeyXFALHQSYXXGEFI-JYRVWZFOSA-N
MW435.34 g/mol
LogP5.00
Rot. Bonds3

About (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 142611694) has the molecular formula C18H8F3N3O5S and a molecular weight of 435.34 g/mol. Its IUPAC name is (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione
PubChem CID142611694
Molecular FormulaC18H8F3N3O5S
Molecular Weight435.34 g/mol
Exact Mass435.01
IUPAC Name(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)N1c1ccc2nc(C(F)(F)F)ccc2c1
InChIInChI=1S/C18H8F3N3O5S/c19-18(20,21)14-5-1-9-7-10(2-4-12(9)22-14)23-16(25)13(30-17(23)26)8-11-3-6-15(29-11)24(27)28/h1-8H/b13-8-
InChIKeyXFALHQSYXXGEFI-JYRVWZFOSA-N
XLogP5.00
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5Z)-3-(4-hydroxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 142611766
(5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126219752
(5Z)-3-(3-hydroxy-4,5-dimethylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 142611743
(5Z)-3-(4-hydroxy-3,5-dimethylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 142611769
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 18840704
(5Z)-3-ethyl-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23274908
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
(5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18836750
5-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1211318
(5Z)-3-(3-hydroxyphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6200697
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50871047
(5E)-3-(naphthalen-1-ylmethyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21376655

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione (CID 142611694) is (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)N1c1ccc2nc(C(F)(F)F)ccc2c1.
What is the InChIKey of (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XFALHQSYXXGEFI-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H8F3N3O5S/c19-18(20,21)14-5-1-9-7-10(2-4-12(9)22-14)23-16(25)13(30-17(23)26)8-11-3-6-15(29-11)24(27)28/h1-8H/b13-8-.
What are the key properties of (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.34 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-[2-(trifluoromethyl)quinolin-6-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142611694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).