4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione

C7H5F2NO2S — CID 64993249

IUPAC4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1nccs1
InChIInChI=1S/C7H5F2NO2S/c8-6(9)4(11)3-5(12)7-10-1-2-13-7/h1-2,6H,3H2
InChIKeyKHTNXSQUZNNJFY-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.55
Rot. Bonds4

About 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione

4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione (PubChem CID 64993249) has the molecular formula C7H5F2NO2S and a molecular weight of 205.19 g/mol. Its IUPAC name is 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione
PubChem CID64993249
Molecular FormulaC7H5F2NO2S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1nccs1
InChIInChI=1S/C7H5F2NO2S/c8-6(9)4(11)3-5(12)7-10-1-2-13-7/h1-2,6H,3H2
InChIKeyKHTNXSQUZNNJFY-UHFFFAOYSA-N
XLogP1.55
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(1,3-thiazol-2-yl)ethanone
CID 22498777
CID 69459233
CID 69459233
2-(2-hydroxyethylamino)-1-(1,3-thiazol-2-yl)ethanone
CID 66568954
2-fluoro-3,3,5,5-tetramethyl-1-(1,3-thiazol-2-yl)hexan-1-one
CID 129233521
[[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]thiourea
CID 170262385
2-[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]acetic acid
CID 66568664
N-(aminomethyl)-1,3-thiazole-2-carboxamide
CID 123824838
potassium;hydride;1,3-thiazole-2-carboxylic acid
CID 174946287
2-chloro-N-methyl-N-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 66568987
carbanide;1,3-thiazole-2-carbonylazanide;tungsten(2+)
CID 178117150
hydroxymethyl 1,3-thiazole-2-carboxylate
CID 145074713
[5-oxo-5-(1,3-thiazol-2-yl)pentyl] carbamate
CID 18788248

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione (CID 64993249) is 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione is O=C(CC(=O)C(F)F)c1nccs1.
What is the InChIKey of 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione?
The InChIKey is KHTNXSQUZNNJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2S/c8-6(9)4(11)3-5(12)7-10-1-2-13-7/h1-2,6H,3H2.
What are the key properties of 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione?
4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione has a molecular weight of 205.19 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(1,3-thiazol-2-yl)butane-1,3-dione is sourced from PubChem (CID 64993249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).