2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate

C13H11FN2OS — CID 118886762

IUPAC2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate
SMILESCC(C)(OC#N)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2OS/c1-13(2,17-8-15)11-7-18-12(16-11)9-3-5-10(14)6-4-9/h3-7H,1-2H3
InChIKeyCKRCKUJRXGTYQA-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.68
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate (PubChem CID 118886762) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate
PubChem CID118886762
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate
SMILESCC(C)(OC#N)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2OS/c1-13(2,17-8-15)11-7-18-12(16-11)9-3-5-10(14)6-4-9/h3-7H,1-2H3
InChIKeyCKRCKUJRXGTYQA-UHFFFAOYSA-N
XLogP3.68
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-Phenyl-1,3-thiazol-2-yl)methanol
CID 698895
4-(Hydroxymethyl)-2-phenyl-1,3-thiazole
CID 2776473
Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]methyl pivalate
CID 2814901
4-(4-Fluorophenyl)-2-methylthiazole
CID 731894
2-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 2805287
Ethyl 2-(2-fluorophenyl)thiazole-4-carboxylate
CID 2995947
4-Methyl-2-phenylthiazole
CID 551876
4-(3,4-Difluorophenyl)-2-methyl-1,3-thiazole
CID 2800028
1-(4-Phenyl-1,3-thiazol-2-yl)ethan-1-ol
CID 12263625
(2-P-Tolyl-Thiazol-4-Yl)-Methanol
CID 16494955
2-(4-(2-Fluorophenyl)-1,3-thiazol-2-yl)acetonitrile
CID 24694121

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate (CID 118886762) is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate is CC(C)(OC#N)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate?
The InChIKey is CKRCKUJRXGTYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-13(2,17-8-15)11-7-18-12(16-11)9-3-5-10(14)6-4-9/h3-7H,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate?
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate has a molecular weight of 262.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl cyanate is sourced from PubChem (CID 118886762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).