(4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one

C17H16N2O2S — CID 60585855

IUPAC(4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(C2=N/C(=C/c3cscn3)C(=O)O2)cc1
InChIInChI=1S/C17H16N2O2S/c1-17(2,3)12-6-4-11(5-7-12)15-19-14(16(20)21-15)8-13-9-22-10-18-13/h4-10H,1-3H3/b14-8+
InChIKeyZJCFFZYVLURRLP-RIYZIHGNSA-N
MW312.39 g/mol
LogP3.79
Rot. Bonds2

About (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 60585855) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one
PubChem CID60585855
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(C2=N/C(=C/c3cscn3)C(=O)O2)cc1
InChIInChI=1S/C17H16N2O2S/c1-17(2,3)12-6-4-11(5-7-12)15-19-14(16(20)21-15)8-13-9-22-10-18-13/h4-10H,1-3H3/b14-8+
InChIKeyZJCFFZYVLURRLP-RIYZIHGNSA-N
XLogP3.79
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052
(4E)-2-(4-tert-butylphenyl)-4-(quinolin-4-ylmethylidene)-1,3-oxazol-5-one
CID 155172246
N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 26475331
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 2302510
4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395365
4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395362
2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3107322
2-(4-tert-butylphenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3351746
2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5179654

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one (CID 60585855) is (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one is CC(C)(C)c1ccc(C2=N/C(=C/c3cscn3)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is ZJCFFZYVLURRLP-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-17(2,3)12-6-4-11(5-7-12)15-19-14(16(20)21-15)8-13-9-22-10-18-13/h4-10H,1-3H3/b14-8+.
What are the key properties of (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 312.39 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-tert-butylphenyl)-4-(1,3-thiazol-4-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 60585855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).