2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C16H9FN2O3S — CID 45381924

IUPAC2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)c3ccc(O)c(F)c3c2)sc1C(=O)O
InChIInChI=1S/C16H9FN2O3S/c1-7-14(16(21)22)23-15(19-7)8-4-9(6-18)10-2-3-12(20)13(17)11(10)5-8/h2-5,20H,1H3,(H,21,22)
InChIKeyFPYFIGLUWWFBFN-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.69
Rot. Bonds2

About 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 45381924) has the molecular formula C16H9FN2O3S and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID45381924
Molecular FormulaC16H9FN2O3S
Molecular Weight328.32 g/mol
Exact Mass328.03
IUPAC Name2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)c3ccc(O)c(F)c3c2)sc1C(=O)O
InChIInChI=1S/C16H9FN2O3S/c1-7-14(16(21)22)23-15(19-7)8-4-9(6-18)10-2-3-12(20)13(17)11(10)5-8/h2-5,20H,1H3,(H,21,22)
InChIKeyFPYFIGLUWWFBFN-UHFFFAOYSA-N
XLogP3.69
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381834
2-(4-cyano-6,8-difluoronaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58409525
2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151263613
2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 123411379
2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897380
2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 91095374
2-(4-amino-5,6-difluoronaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 89076614
2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 77107454
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896706
2-(7-cyano-2-pyridin-2-yl-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896392

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 45381924) is 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc(C#N)c3ccc(O)c(F)c3c2)sc1C(=O)O.
What is the InChIKey of 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FPYFIGLUWWFBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O3S/c1-7-14(16(21)22)23-15(19-7)8-4-9(6-18)10-2-3-12(20)13(17)11(10)5-8/h2-5,20H,1H3,(H,21,22).
What are the key properties of 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 45381924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).