2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid

C18H11FN2O2S — CID 144751395

IUPAC2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESN#CC1=CC(c2ncc(C(=O)O)s2)=CCC=C1c1cccc(F)c1
InChIInChI=1S/C18H11FN2O2S/c19-14-5-1-3-11(8-14)15-6-2-4-12(7-13(15)9-20)17-21-10-16(24-17)18(22)23/h1,3-8,10H,2H2,(H,22,23)
InChIKeyDEFQDXZZGHUKDC-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.30
Rot. Bonds3

About 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid

2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 144751395) has the molecular formula C18H11FN2O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID144751395
Molecular FormulaC18H11FN2O2S
Molecular Weight338.36 g/mol
Exact Mass338.05
IUPAC Name2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESN#CC1=CC(c2ncc(C(=O)O)s2)=CCC=C1c1cccc(F)c1
InChIInChI=1S/C18H11FN2O2S/c19-14-5-1-3-11(8-14)15-6-2-4-12(7-13(15)9-20)17-21-10-16(24-17)18(22)23/h1,3-8,10H,2H2,(H,22,23)
InChIKeyDEFQDXZZGHUKDC-UHFFFAOYSA-N
XLogP4.30
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 45257153
2-(3-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 62497635
2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 45381838
2-(N-ethyl-3-fluoroanilino)-1,3-thiazole-5-carboxylic acid
CID 55112458
2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid
CID 178012840
2-(2,6-dichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 43156441
2-(2-methyl-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 66654677
2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571876
5-(3-fluorophenyl)-3-nitropyridine-2-carbonitrile
CID 46314520
N-ethyl-N-[(3-fluorophenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 46471508
2-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 43156460
2-(3-fluorophenyl)pyrimidine-5-carbonitrile
CID 45073377

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid (CID 144751395) is 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid is N#CC1=CC(c2ncc(C(=O)O)s2)=CCC=C1c1cccc(F)c1.
What is the InChIKey of 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DEFQDXZZGHUKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O2S/c19-14-5-1-3-11(8-14)15-6-2-4-12(7-13(15)9-20)17-21-10-16(24-17)18(22)23/h1,3-8,10H,2H2,(H,22,23).
What are the key properties of 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-5-(3-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 144751395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).