(5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one

C19H13N3O2S — CID 11515780

IUPAC(5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2ccc3nccc(Oc4ccccc4)c3c2)S1
InChIInChI=1S/C19H13N3O2S/c20-19-22-18(23)17(25-19)11-12-6-7-15-14(10-12)16(8-9-21-15)24-13-4-2-1-3-5-13/h1-11H,(H2,20,22,23)/b17-11+
InChIKeyUTJVDXDLWARGOG-GZTJUZNOSA-N
MW347.40 g/mol
LogP3.96
Rot. Bonds3

About (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 11515780) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
PubChem CID11515780
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name(5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2ccc3nccc(Oc4ccccc4)c3c2)S1
InChIInChI=1S/C19H13N3O2S/c20-19-22-18(23)17(25-19)11-12-6-7-15-14(10-12)16(8-9-21-15)24-13-4-2-1-3-5-13/h1-11H,(H2,20,22,23)/b17-11+
InChIKeyUTJVDXDLWARGOG-GZTJUZNOSA-N
XLogP3.96
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-amino-5-[(4-ethoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
CID 76839176
(5Z)-2-amino-5-[(4-methoxyquinazolin-6-yl)methylidene]-1,3-thiazol-4-one
CID 11701947
(5Z)-2-amino-5-[[3-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
2-amino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205808
(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde
CID 159467762
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
CID 1232677
(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2182073
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 4589987
(5E)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
CID 73009367

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one (CID 11515780) is (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2ccc3nccc(Oc4ccccc4)c3c2)S1.
What is the InChIKey of (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is UTJVDXDLWARGOG-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H13N3O2S/c20-19-22-18(23)17(25-19)11-12-6-7-15-14(10-12)16(8-9-21-15)24-13-4-2-1-3-5-13/h1-11H,(H2,20,22,23)/b17-11+.
What are the key properties of (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 347.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(4-phenoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 11515780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).