cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

C12H7FN2O2S — CID 8824237

IUPACcyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESN#CCOC(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H7FN2O2S/c13-9-3-1-8(2-4-9)11-15-10(7-18-11)12(16)17-6-5-14/h1-4,7H,6H2
InChIKeyDSOXTDYRCZMQPW-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.63
Rot. Bonds3

About cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824237) has the molecular formula C12H7FN2O2S and a molecular weight of 262.26 g/mol. Its IUPAC name is cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824237
Molecular FormulaC12H7FN2O2S
Molecular Weight262.26 g/mol
Exact Mass262.02
IUPAC Namecyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESN#CCOC(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H7FN2O2S/c13-9-3-1-8(2-4-9)11-15-10(7-18-11)12(16)17-6-5-14/h1-4,7H,6H2
InChIKeyDSOXTDYRCZMQPW-UHFFFAOYSA-N
XLogP2.63
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-Phenyl-4-carboxythiazole
CID 138928
Ethyl 2-(4-nitrophenyl)thiazole-4-carboxylate
CID 3742475
2-(4-Fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 4962882
Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
2-(4-(Trifluoromethyl)phenyl)-1,3-thiazole-4-carboxylic acid
CID 2794766
[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]methyl pivalate
CID 2814901
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
US10626095, Example 989
CID 122476431
2-(3-(Trifluoromethyl)phenyl)-1,3-thiazole-4-carboxylic acid
CID 2777718
2-(2,6-Difluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 24278454
Benzyl 2-phenylthiazole-4-carboxylate
CID 8278199

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824237) is cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is N#CCOC(=O)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DSOXTDYRCZMQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O2S/c13-9-3-1-8(2-4-9)11-15-10(7-18-11)12(16)17-6-5-14/h1-4,7H,6H2.
What are the key properties of cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).