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

C17H13N3O6S — CID 1358751

IUPACN-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2ccc(C=C3SC(NC(C)=O)=NC3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O6S/c1-9(21)18-17-19-16(22)15(27-17)8-11-4-6-14(26-11)12-5-3-10(25-2)7-13(12)20(23)24/h3-8H,1-2H3,(H,18,19,21,22)
InChIKeyVQRQDIXEGINTPK-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.97
Rot. Bonds4

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

N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 1358751) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID1358751
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC NameN-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2ccc(C=C3SC(NC(C)=O)=NC3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O6S/c1-9(21)18-17-19-16(22)15(27-17)8-11-4-6-14(26-11)12-5-3-10(25-2)7-13(12)20(23)24/h3-8H,1-2H3,(H,18,19,21,22)
InChIKeyVQRQDIXEGINTPK-UHFFFAOYSA-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-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6115145
N-[(5Z)-5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 21208573
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281594
2-[(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 23474847
8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 19656171
2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 56725023
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
N-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 118247395
2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 18532405
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687
N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2879089
(2R)-2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40831746

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 1358751) is N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is COc1ccc(-c2ccc(C=C3SC(NC(C)=O)=NC3=O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is VQRQDIXEGINTPK-UHFFFAOYSA-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)12-5-3-10(25-2)7-13(12)20(23)24/h3-8H,1-2H3,(H,18,19,21,22).
What are the key properties of N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[5-[[5-(4-methoxy-2-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-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1358751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).