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

C13H13NOS2 — CID 886054

IUPAC(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1
InChIInChI=1S/C13H13NOS2/c1-8-4-5-9(2)10(6-8)7-11-12(15)17-13(14-11)16-3/h4-7H,1-3H3/b11-7-
InChIKeyGIQVLXAKTCGKLY-XFFZJAGNSA-N
MW263.39 g/mol
LogP3.64
Rot. Bonds1

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

(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 886054) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID886054
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1
InChIInChI=1S/C13H13NOS2/c1-8-4-5-9(2)10(6-8)7-11-12(15)17-13(14-11)16-3/h4-7H,1-3H3/b11-7-
InChIKeyGIQVLXAKTCGKLY-XFFZJAGNSA-N
XLogP3.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.64
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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Related Compounds

4-(2-methylbenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 750521
(4Z)-4-[(2-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 1735105
2-(ethylsulfanyl)-4-(3-fluorobenzylidene)-1,3-thiazol-5(4H)-one
CID 1768696
4-(4-fluorobenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 1735107
4-(4-methylbenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 885802
4-(3-fluorobenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 2300208
(5Z)-5-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 70809306
(4E)-4-[(4-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 1735106
4-benzylidene-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 2226618
(4Z)-2-(ethylsulfanyl)-4-[4-(propan-2-yl)benzylidene]-1,3-thiazol-5(4H)-one
CID 7524551
4-[(2-Fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 750606
(4Z)-4-(4-ethylbenzylidene)-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
CID 885532

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 886054) is (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1.
What is the InChIKey of (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is GIQVLXAKTCGKLY-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-8-4-5-9(2)10(6-8)7-11-12(15)17-13(14-11)16-3/h4-7H,1-3H3/b11-7-.
What are the key properties of (4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 263.39 g/mol, XLogP of 3.64, 1 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-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 886054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).