2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C16H16N2O3S — CID 152753455

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C(=O)O
InChIInChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-14(16(19)20)10(3)22-15/h4-6,9H,8H2,1-3H3,(H,19,20)
InChIKeyNQHYBLAFWAWDMV-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.72
Rot. Bonds5

About 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 152753455) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID152753455
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C(=O)O
InChIInChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-14(16(19)20)10(3)22-15/h4-6,9H,8H2,1-3H3,(H,19,20)
InChIKeyNQHYBLAFWAWDMV-UHFFFAOYSA-N
XLogP3.72
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid
CID 123448505
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91755067
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 156897052
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897061
1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 144982128
3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 11589859

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 152753455) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C(=O)O.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is NQHYBLAFWAWDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-14(16(19)20)10(3)22-15/h4-6,9H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 152753455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).