(4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C13H13NOS2 — CID 885531

IUPAC(4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCCc1ccc(/C=C2/N=C(SC)SC2=O)cc1
InChIInChI=1S/C13H13NOS2/c1-3-9-4-6-10(7-5-9)8-11-12(15)17-13(14-11)16-2/h4-8H,3H2,1-2H3/b11-8+
InChIKeyVOXAQNMITBWNGX-DHZHZOJOSA-N
MW263.39 g/mol
LogP3.58
Rot. Bonds2

About (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

(4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 885531) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID885531
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name(4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCCc1ccc(/C=C2/N=C(SC)SC2=O)cc1
InChIInChI=1S/C13H13NOS2/c1-3-9-4-6-10(7-5-9)8-11-12(15)17-13(14-11)16-2/h4-8H,3H2,1-2H3/b11-8+
InChIKeyVOXAQNMITBWNGX-DHZHZOJOSA-N
XLogP3.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 885531) is (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CCc1ccc(/C=C2/N=C(SC)SC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is VOXAQNMITBWNGX-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-3-9-4-6-10(7-5-9)8-11-12(15)17-13(14-11)16-2/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 263.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 885531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).