1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate

C7H6F3NO3S — CID 154703079

IUPAC1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate
SMILESO.O=C(Cc1nccs1)C(=O)C(F)(F)F
InChIInChI=1S/C7H4F3NO2S.H2O/c8-7(9,10)6(13)4(12)3-5-11-1-2-14-5;/h1-2H,3H2;1H2
InChIKeyHLKKRWRNROCGLK-UHFFFAOYSA-N
MW241.19 g/mol
LogP0.56
Rot. Bonds3

About 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate

1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate (PubChem CID 154703079) has the molecular formula C7H6F3NO3S and a molecular weight of 241.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate
PubChem CID154703079
Molecular FormulaC7H6F3NO3S
Molecular Weight241.19 g/mol
Exact Mass241.00
IUPAC Name1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate
SMILESO.O=C(Cc1nccs1)C(=O)C(F)(F)F
InChIInChI=1S/C7H4F3NO2S.H2O/c8-7(9,10)6(13)4(12)3-5-11-1-2-14-5;/h1-2H,3H2;1H2
InChIKeyHLKKRWRNROCGLK-UHFFFAOYSA-N
XLogP0.56
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-3-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103447076
1-(1,3-thiazol-2-yl)but-3-en-2-one
CID 103453622
2-(1,3-thiazol-2-ylmethyl)prop-2-enamide
CID 57004643
1-(1,3-thiazol-2-yl)pentan-2-one
CID 63199328
1-(2,2,3,3-tetrafluoropropoxy)-3-(1,3-thiazol-2-yl)propan-2-one
CID 103473723
6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
CID 58474334
1-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 79824667
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone
CID 115786406
(2S)-3-hydroxy-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 54162881
4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one
CID 115786460
1-(3-amino-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
CID 116613745
4-methoxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103023379

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate?
The IUPAC name of 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate (CID 154703079) is 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate.
What is the SMILES notation for 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate?
The canonical SMILES for 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate is O.O=C(Cc1nccs1)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate?
The InChIKey is HLKKRWRNROCGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S.H2O/c8-7(9,10)6(13)4(12)3-5-11-1-2-14-5;/h1-2H,3H2;1H2.
What are the key properties of 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate?
1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate has a molecular weight of 241.19 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate is sourced from PubChem (CID 154703079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).