(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one

C20H19NOS — CID 1225140

IUPAC(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESCC(C)(C)c1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C20H19NOS/c1-20(2,3)16-11-9-14(10-12-16)13-17-18(22)21-19(23-17)15-7-5-4-6-8-15/h4-13H,1-3H3/b17-13-
InChIKeyNGAUPBHNVKFBMN-LGMDPLHJSA-N
MW321.45 g/mol
LogP5.05
Rot. Bonds2

About (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one

(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one (PubChem CID 1225140) has the molecular formula C20H19NOS and a molecular weight of 321.45 g/mol. Its IUPAC name is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
PubChem CID1225140
Molecular FormulaC20H19NOS
Molecular Weight321.45 g/mol
Exact Mass321.12
IUPAC Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESCC(C)(C)c1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C20H19NOS/c1-20(2,3)16-11-9-14(10-12-16)13-17-18(22)21-19(23-17)15-7-5-4-6-8-15/h4-13H,1-3H3/b17-13-
InChIKeyNGAUPBHNVKFBMN-LGMDPLHJSA-N
XLogP5.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one (CID 1225140) is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one is CC(C)(C)c1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The InChIKey is NGAUPBHNVKFBMN-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H19NOS/c1-20(2,3)16-11-9-14(10-12-16)13-17-18(22)21-19(23-17)15-7-5-4-6-8-15/h4-13H,1-3H3/b17-13-.
What are the key properties of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one has a molecular weight of 321.45 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one is sourced from PubChem (CID 1225140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).