2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one

C15H17NO2S — CID 171985156

IUPAC2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCOC1=NC(=Cc2ccc(C(C)C)cc2)C(=O)S1
InChIInChI=1S/C15H17NO2S/c1-4-18-15-16-13(14(17)19-15)9-11-5-7-12(8-6-11)10(2)3/h5-10H,4H2,1-3H3
InChIKeyBBMFCTOSPAMSKY-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.82
Rot. Bonds3

About 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one

2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 171985156) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID171985156
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCOC1=NC(=Cc2ccc(C(C)C)cc2)C(=O)S1
InChIInChI=1S/C15H17NO2S/c1-4-18-15-16-13(14(17)19-15)9-11-5-7-12(8-6-11)10(2)3/h5-10H,4H2,1-3H3
InChIKeyBBMFCTOSPAMSKY-UHFFFAOYSA-N
XLogP3.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.82
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
4-(4-methylbenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 885802
(4Z)-2-(ethylsulfanyl)-4-[4-(propan-2-yl)benzylidene]-1,3-thiazol-5(4H)-one
CID 7524551
(4Z)-4-(4-ethylbenzylidene)-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
CID 885532
(4Z)-4-(2,5-dimethylbenzylidene)-2-(ethylsulfanyl)-1,3-thiazol-5(4H)-one
CID 2230720
(4Z)-4-(2,5-dimethylbenzylidene)-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
CID 886054
(4Z)-2-(ethylsulfanyl)-4-(2,4,6-trimethylbenzylidene)-1,3-thiazol-5(4H)-one
CID 2234787
2-(allylthio)-4-(4-isopropylbenzylidene)-1,3-thiazol-5(4H)-one
CID 2296953
2-(allylthio)-4-(mesitylmethylene)-1,3-thiazol-5(4H)-one
CID 2299258
(4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 750518
(4E)-4-[(4-ethylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 885531
4-[(2,5-Dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 885899

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one (CID 171985156) is 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one is CCOC1=NC(=Cc2ccc(C(C)C)cc2)C(=O)S1.
What is the InChIKey of 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is BBMFCTOSPAMSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-4-18-15-16-13(14(17)19-15)9-11-5-7-12(8-6-11)10(2)3/h5-10H,4H2,1-3H3.
What are the key properties of 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one?
2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 275.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 171985156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).