N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C17H13N3O6S — CID 6115145

IUPACN-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(NC(C)=O)=NC2=O)o1
InChIInChI=1S/C17H13N3O6S/c1-9(21)18-17-19-16(22)15(27-17)8-11-4-6-14(26-11)12-7-10(20(23)24)3-5-13(12)25-2/h3-8H,1-2H3,(H,18,19,21,22)/b15-8+
InChIKeyOHFFEBHFRDAWHG-OVCLIPMQSA-N
MW387.37 g/mol
LogP2.97
Rot. Bonds4

About N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 6115145) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID6115145
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC NameN-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(NC(C)=O)=NC2=O)o1
InChIInChI=1S/C17H13N3O6S/c1-9(21)18-17-19-16(22)15(27-17)8-11-4-6-14(26-11)12-7-10(20(23)24)3-5-13(12)25-2/h3-8H,1-2H3,(H,18,19,21,22)/b15-8+
InChIKeyOHFFEBHFRDAWHG-OVCLIPMQSA-N
XLogP2.97
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1358751
N-[(5Z)-5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 21208573
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126020166
(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 1001262
(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126135337
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1423669
(5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137100069
(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 5293309
(E)-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91675678
N-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1360683
N-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 5287296
2-(4-fluorophenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135464063

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 6115145) is N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(NC(C)=O)=NC2=O)o1.
What is the InChIKey of N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is OHFFEBHFRDAWHG-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-9(21)18-17-19-16(22)15(27-17)8-11-4-6-14(26-11)12-7-10(20(23)24)3-5-13(12)25-2/h3-8H,1-2H3,(H,18,19,21,22)/b15-8+.
What are the key properties of N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 387.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 6115145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).