(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane

C16H15N3O4S — CID 144890918

IUPAC(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
SMILESCC.NC1=NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C14H9N3O4S.C2H6/c15-14-16-13(18)12(22-14)7-8-5-6-11(21-8)9-3-1-2-4-10(9)17(19)20;1-2/h1-7H,(H2,15,16,18);1-2H3/b12-7-;
InChIKeyJQDWREFTTAFRHG-OZLKFZLXSA-N
MW345.38 g/mol
LogP3.81
Rot. Bonds3

About (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane

(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane (PubChem CID 144890918) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
PubChem CID144890918
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
SMILESCC.NC1=NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C14H9N3O4S.C2H6/c15-14-16-13(18)12(22-14)7-8-5-6-11(21-8)9-3-1-2-4-10(9)17(19)20;1-2/h1-7H,(H2,15,16,18);1-2H3/b12-7-;
InChIKeyJQDWREFTTAFRHG-OZLKFZLXSA-N
XLogP3.81
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1370166
(5Z)-2-amino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2278274
2-amino-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2844140
2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1424031
N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 118247395
(4Z)-2-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 5440460
2-imino-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 76536956
3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3926397
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111683
2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 1335637
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane?
The IUPAC name of (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane (CID 144890918) is (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane.
What is the SMILES notation for (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane?
The canonical SMILES for (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane is CC.NC1=NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1.
What is the InChIKey of (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane?
The InChIKey is JQDWREFTTAFRHG-OZLKFZLXSA-N. The full InChI is InChI=1S/C14H9N3O4S.C2H6/c15-14-16-13(18)12(22-14)7-8-5-6-11(21-8)9-3-1-2-4-10(9)17(19)20;1-2/h1-7H,(H2,15,16,18);1-2H3/b12-7-;.
What are the key properties of (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane?
(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane has a molecular weight of 345.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane is sourced from PubChem (CID 144890918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).