(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one

C11H9N3O4S — CID 7065444

IUPAC(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(N)=NC1=O
InChIInChI=1S/C11H9N3O4S/c1-18-8-3-2-7(14(16)17)4-6(8)5-9-10(15)13-11(12)19-9/h2-5H,1H3,(H2,12,13,15)/b9-5+
InChIKeyWVEXVYMIVWENOR-WEVVVXLNSA-N
MW279.28 g/mol
LogP1.53
Rot. Bonds3

About (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 7065444) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID7065444
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(N)=NC1=O
InChIInChI=1S/C11H9N3O4S/c1-18-8-3-2-7(14(16)17)4-6(8)5-9-10(15)13-11(12)19-9/h2-5H,1H3,(H2,12,13,15)/b9-5+
InChIKeyWVEXVYMIVWENOR-WEVVVXLNSA-N
XLogP1.53
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.53
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

(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one
CID 16634027
(5Z)-2-amino-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1224854
(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 2243818
2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895675
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
CID 2182441
2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 4215883
(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278074
2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2859082
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341907
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one (CID 7065444) is (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one is COc1ccc([N+](=O)[O-])cc1/C=C1/SC(N)=NC1=O.
What is the InChIKey of (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is WVEXVYMIVWENOR-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-18-8-3-2-7(14(16)17)4-6(8)5-9-10(15)13-11(12)19-9/h2-5H,1H3,(H2,12,13,15)/b9-5+.
What are the key properties of (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 279.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7065444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).