2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one

C17H12N2O4S — CID 872572

IUPAC2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)C(=CC=Cc3ccc([N+](=O)[O-])o3)S2)cc1
InChIInChI=1S/C17H12N2O4S/c1-11-5-7-12(8-6-11)17-18-16(20)14(24-17)4-2-3-13-9-10-15(23-13)19(21)22/h2-10H,1H3
InChIKeyVCORTNQGHGFUJV-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.11
Rot. Bonds4

About 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one

2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one (PubChem CID 872572) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
PubChem CID872572
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)C(=CC=Cc3ccc([N+](=O)[O-])o3)S2)cc1
InChIInChI=1S/C17H12N2O4S/c1-11-5-7-12(8-6-11)17-18-16(20)14(24-17)4-2-3-13-9-10-15(23-13)19(21)22/h2-10H,1H3
InChIKeyVCORTNQGHGFUJV-UHFFFAOYSA-N
XLogP4.11
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one (CID 872572) is 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)C(=CC=Cc3ccc([N+](=O)[O-])o3)S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one?
The InChIKey is VCORTNQGHGFUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-11-5-7-12(8-6-11)17-18-16(20)14(24-17)4-2-3-13-9-10-15(23-13)19(21)22/h2-10H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one?
2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one has a molecular weight of 340.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 872572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).