1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one

C12H10F3NOS2 — CID 11130545

IUPAC1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSC1(F)N=C(c2ccccc2)C(F)(F)S1
InChIInChI=1S/C12H10F3NOS2/c1-8(17)7-18-12(15)16-10(11(13,14)19-12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCYCVVKPAQKVSCR-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.72
Rot. Bonds4

About 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one

1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one (PubChem CID 11130545) has the molecular formula C12H10F3NOS2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
PubChem CID11130545
Molecular FormulaC12H10F3NOS2
Molecular Weight305.35 g/mol
Exact Mass305.02
IUPAC Name1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSC1(F)N=C(c2ccccc2)C(F)(F)S1
InChIInChI=1S/C12H10F3NOS2/c1-8(17)7-18-12(15)16-10(11(13,14)19-12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCYCVVKPAQKVSCR-UHFFFAOYSA-N
XLogP3.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5,5-Difluoro-2-methylsulfanyl-4-phenyl-1,3-thiazol-2-ol
CID 10879863
5,5-Difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol
CID 10891428
2,5,5-Trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole
CID 11087417
1-[(5,5-Difluoro-2-hydroxy-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 11120214
2,5,5-Trifluoro-2-methylsulfanyl-4-phenyl-1,3-thiazole
CID 11821447
4-(Trifluoromethyl)-2-phenyl-2-thiazolin-4-ol
CID 15717196
4-(3-fluorophenyl)-5H-1,3-thiazol-2-one
CID 125329718
1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
CID 159478446
4-[3-(trifluoromethyl)phenyl]-5H-1,3-thiazol-2-one
CID 170923760
4-(2-fluorophenyl)-5H-1,3-thiazol-2-one
CID 170923813
4-(4-fluorophenyl)-5-methyl-5H-1,3-thiazol-2-one
CID 170923840
5-methyl-4-phenyl-5H-1,3-thiazol-2-one
CID 170923803

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one (CID 11130545) is 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one is CC(=O)CSC1(F)N=C(c2ccccc2)C(F)(F)S1.
What is the InChIKey of 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one?
The InChIKey is CYCVVKPAQKVSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS2/c1-8(17)7-18-12(15)16-10(11(13,14)19-12)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one?
1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one has a molecular weight of 305.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5,5-trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 11130545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).