(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one

C14H8N2O4S — CID 6528864

IUPAC(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESO=C1N=C(c2ccccc2)S/C1=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H8N2O4S/c17-13-11(8-10-6-7-12(20-10)16(18)19)21-14(15-13)9-4-2-1-3-5-9/h1-8H/b11-8-
InChIKeyYYQCUUSNQFMUKO-FLIBITNWSA-N
MW300.30 g/mol
LogP3.25
Rot. Bonds3

About (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one

(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one (PubChem CID 6528864) has the molecular formula C14H8N2O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
PubChem CID6528864
Molecular FormulaC14H8N2O4S
Molecular Weight300.30 g/mol
Exact Mass300.02
IUPAC Name(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESO=C1N=C(c2ccccc2)S/C1=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H8N2O4S/c17-13-11(8-10-6-7-12(20-10)16(18)19)21-14(15-13)9-4-2-1-3-5-9/h1-8H/b11-8-
InChIKeyYYQCUUSNQFMUKO-FLIBITNWSA-N
XLogP3.25
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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'}

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Related Compounds

(5Z)-5-[(5-iodofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5377235
(5Z)-2-(4-methylphenyl)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
CID 2253122
(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 2097942
(5E)-5-[(5-nitrofuran-2-yl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713677
5-[(2-methylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 175143349
2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
CID 891520
(5Z)-2-amino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2278274
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 750679
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1381456
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5350310

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one (CID 6528864) is (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one is O=C1N=C(c2ccccc2)S/C1=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The InChIKey is YYQCUUSNQFMUKO-FLIBITNWSA-N. The full InChI is InChI=1S/C14H8N2O4S/c17-13-11(8-10-6-7-12(20-10)16(18)19)21-14(15-13)9-4-2-1-3-5-9/h1-8H/b11-8-.
What are the key properties of (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one?
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one has a molecular weight of 300.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one is sourced from PubChem (CID 6528864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).