2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid

C16H20N2O2S — CID 104572946

IUPAC2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C16H20N2O2S/c1-10-7-5-6-8-11(10)9-12(14(19)20)13-17-15(18-21-13)16(2,3)4/h5-8,12H,9H2,1-4H3,(H,19,20)
InChIKeyFYRQCMVRMTXRBZ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.55
Rot. Bonds4

About 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid

2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid (PubChem CID 104572946) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
PubChem CID104572946
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C16H20N2O2S/c1-10-7-5-6-8-11(10)9-12(14(19)20)13-17-15(18-21-13)16(2,3)4/h5-8,12H,9H2,1-4H3,(H,19,20)
InChIKeyFYRQCMVRMTXRBZ-UHFFFAOYSA-N
XLogP3.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
CID 104572917
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 104572509
3-(2-methylphenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104572948
3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 104572789
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-(5-bromo-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 104572904
2-(3-bromo-4-methyl-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 106879271
3-(2-methylphenyl)-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanoic acid
CID 104572914
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
2-(3-methoxy-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 104572925
2-amino-N-[1-(2-methylphenyl)propan-2-yl]-2-phenylpropanamide
CID 120589583

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid (CID 104572946) is 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid is Cc1ccccc1CC(C(=O)O)c1nc(C(C)(C)C)ns1.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid?
The InChIKey is FYRQCMVRMTXRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-7-5-6-8-11(10)9-12(14(19)20)13-17-15(18-21-13)16(2,3)4/h5-8,12H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid?
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid has a molecular weight of 304.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 104572946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).