3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione

C15H15NO2S — CID 13027299

IUPAC3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)=C1SC=C(C)N1c1ccccc1
InChIInChI=1S/C15H15NO2S/c1-10-9-19-15(14(11(2)17)12(3)18)16(10)13-7-5-4-6-8-13/h4-9H,1-3H3
InChIKeyBXHOYUWKLIHNKW-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.49
Rot. Bonds3

About 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione

3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione (PubChem CID 13027299) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione
PubChem CID13027299
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)=C1SC=C(C)N1c1ccccc1
InChIInChI=1S/C15H15NO2S/c1-10-9-19-15(14(11(2)17)12(3)18)16(10)13-7-5-4-6-8-13/h4-9H,1-3H3
InChIKeyBXHOYUWKLIHNKW-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione?
The IUPAC name of 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione (CID 13027299) is 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione?
The canonical SMILES for 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione is CC(=O)C(C(C)=O)=C1SC=C(C)N1c1ccccc1.
What is the InChIKey of 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione?
The InChIKey is BXHOYUWKLIHNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-10-9-19-15(14(11(2)17)12(3)18)16(10)13-7-5-4-6-8-13/h4-9H,1-3H3.
What are the key properties of 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione?
3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione has a molecular weight of 273.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)pentane-2,4-dione is sourced from PubChem (CID 13027299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).