(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C14H15NOS2 — CID 2230720

IUPAC(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1
InChIInChI=1S/C14H15NOS2/c1-4-17-14-15-12(13(16)18-14)8-11-7-9(2)5-6-10(11)3/h5-8H,4H2,1-3H3/b12-8-
InChIKeyAUROOFLWPDLPDA-WQLSENKSSA-N
MW277.41 g/mol
LogP4.03
Rot. Bonds2

About (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 2230720) has the molecular formula C14H15NOS2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID2230720
Molecular FormulaC14H15NOS2
Molecular Weight277.41 g/mol
Exact Mass277.06
IUPAC Name(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1
InChIInChI=1S/C14H15NOS2/c1-4-17-14-15-12(13(16)18-14)8-11-7-9(2)5-6-10(11)3/h5-8H,4H2,1-3H3/b12-8-
InChIKeyAUROOFLWPDLPDA-WQLSENKSSA-N
XLogP4.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.03
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 (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 2230720) is (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1.
What is the InChIKey of (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is AUROOFLWPDLPDA-WQLSENKSSA-N. The full InChI is InChI=1S/C14H15NOS2/c1-4-17-14-15-12(13(16)18-14)8-11-7-9(2)5-6-10(11)3/h5-8H,4H2,1-3H3/b12-8-.
What are the key properties of (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 277.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2230720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).