(5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one

C15H17N3O2S — CID 7346432

IUPAC(5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(/C=C2/SC(N)=NC2=O)ccc1N1CCOCC1
InChIInChI=1S/C15H17N3O2S/c1-10-8-11(9-13-14(19)17-15(16)21-13)2-3-12(10)18-4-6-20-7-5-18/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19)/b13-9+
InChIKeyIRLJZKQAJXYSFS-UKTHLTGXSA-N
MW303.39 g/mol
LogP1.76
Rot. Bonds2

About (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 7346432) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID7346432
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(/C=C2/SC(N)=NC2=O)ccc1N1CCOCC1
InChIInChI=1S/C15H17N3O2S/c1-10-8-11(9-13-14(19)17-15(16)21-13)2-3-12(10)18-4-6-20-7-5-18/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19)/b13-9+
InChIKeyIRLJZKQAJXYSFS-UKTHLTGXSA-N
XLogP1.76
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one (CID 7346432) is (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one is Cc1cc(/C=C2/SC(N)=NC2=O)ccc1N1CCOCC1.
What is the InChIKey of (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is IRLJZKQAJXYSFS-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-8-11(9-13-14(19)17-15(16)21-13)2-3-12(10)18-4-6-20-7-5-18/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19)/b13-9+.
What are the key properties of (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 303.39 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7346432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).