3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid

C12H11ClN2O2S — CID 104572783

IUPAC3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid
SMILESCc1nnc(C(Cc2ccccc2Cl)C(=O)O)s1
InChIInChI=1S/C12H11ClN2O2S/c1-7-14-15-11(18-7)9(12(16)17)6-8-4-2-3-5-10(8)13/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyXEYOBACDKUSLOM-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.91
Rot. Bonds4

About 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid

3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid (PubChem CID 104572783) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid
PubChem CID104572783
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid
SMILESCc1nnc(C(Cc2ccccc2Cl)C(=O)O)s1
InChIInChI=1S/C12H11ClN2O2S/c1-7-14-15-11(18-7)9(12(16)17)6-8-4-2-3-5-10(8)13/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyXEYOBACDKUSLOM-UHFFFAOYSA-N
XLogP2.91
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methyl-1,3,4-thiadiazol-2-yl)butanoic acid
CID 104572108
3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 104572789
3-(2-chlorophenyl)-2-(3-chloro-2-pyridinyl)propanoic acid
CID 113428198
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 114450455
3-(2-chlorophenyl)-2-(5-methoxy-2-pyridinyl)propanoic acid
CID 106505344
3-(2-chlorophenyl)-2-pyrazin-2-ylpropanoic acid
CID 104572799
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
3-(2-chloro-4-methylphenyl)-2-(2-chlorophenyl)propanoic acid
CID 106865459
2-(2-chlorophenyl)-3-(2,3-dichlorophenyl)propanoic acid
CID 107307183
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid (CID 104572783) is 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid is Cc1nnc(C(Cc2ccccc2Cl)C(=O)O)s1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid?
The InChIKey is XEYOBACDKUSLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-14-15-11(18-7)9(12(16)17)6-8-4-2-3-5-10(8)13/h2-5,9H,6H2,1H3,(H,16,17).
What are the key properties of 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid?
3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid has a molecular weight of 282.75 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid is sourced from PubChem (CID 104572783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).