4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid

C14H12N2O3S — CID 175843856

IUPAC4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2csc(C(=O)O)n2)cc1C#N
InChIInChI=1S/C14H12N2O3S/c1-8(2)19-12-4-3-9(5-10(12)6-15)11-7-20-13(16-11)14(17)18/h3-5,7-8H,1-2H3,(H,17,18)
InChIKeyFOFLXNHXXVYZKC-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.17
Rot. Bonds4

About 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid

4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 175843856) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid
PubChem CID175843856
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2csc(C(=O)O)n2)cc1C#N
InChIInChI=1S/C14H12N2O3S/c1-8(2)19-12-4-3-9(5-10(12)6-15)11-7-20-13(16-11)14(17)18/h3-5,7-8H,1-2H3,(H,17,18)
InChIKeyFOFLXNHXXVYZKC-UHFFFAOYSA-N
XLogP3.17
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 175843958
5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid
CID 162676077
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684056
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
CID 58367148
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
5-(3-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684040
4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylic acid
CID 79566531
5-(3-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684041
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid
CID 83967214

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid (CID 175843856) is 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid is CC(C)Oc1ccc(-c2csc(C(=O)O)n2)cc1C#N.
What is the InChIKey of 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is FOFLXNHXXVYZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-8(2)19-12-4-3-9(5-10(12)6-15)11-7-20-13(16-11)14(17)18/h3-5,7-8H,1-2H3,(H,17,18).
What are the key properties of 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid?
4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 175843856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).