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

C11H10N2O3S — CID 1417812

IUPAC(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N)=NC2=O)ccc1O
InChIInChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(15)13-11(12)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5+
InChIKeyICKPGBPIOPGQTC-WEVVVXLNSA-N
MW250.28 g/mol
LogP1.33
Rot. Bonds2

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

(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 1417812) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID1417812
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N)=NC2=O)ccc1O
InChIInChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(15)13-11(12)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5+
InChIKeyICKPGBPIOPGQTC-WEVVVXLNSA-N
XLogP1.33
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 1417812) is (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N)=NC2=O)ccc1O.
What is the InChIKey of (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is ICKPGBPIOPGQTC-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(15)13-11(12)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5+.
What are the key properties of (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 250.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1417812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).