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

C16H18N2O3S — CID 123845473

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid
SMILESCC1=NC(c2ccc(OCC(C)C)c(C#N)c2)SC1C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9,14-15H,8H2,1-3H3,(H,19,20)
InChIKeySUEUAZZWNRBMDF-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.25
Rot. Bonds5

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

2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid (PubChem CID 123845473) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid
PubChem CID123845473
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid
SMILESCC1=NC(c2ccc(OCC(C)C)c(C#N)c2)SC1C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9,14-15H,8H2,1-3H3,(H,19,20)
InChIKeySUEUAZZWNRBMDF-UHFFFAOYSA-N
XLogP3.25
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 152753455
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid
CID 123448505
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
CID 90335721
CID 90335721
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
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]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid (CID 123845473) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid is CC1=NC(c2ccc(OCC(C)C)c(C#N)c2)SC1C(=O)O.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid?
The InChIKey is SUEUAZZWNRBMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9,14-15H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.25, 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]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 123845473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).