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

C14H15ClN2O2S — CID 104573341

IUPAC3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESCCCc1nsc(C(Cc2cccc(Cl)c2)C(=O)O)n1
InChIInChI=1S/C14H15ClN2O2S/c1-2-4-12-16-13(20-17-12)11(14(18)19)8-9-5-3-6-10(15)7-9/h3,5-7,11H,2,4,8H2,1H3,(H,18,19)
InChIKeyDOPCHKHXKZZTAT-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.55
Rot. Bonds6

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

3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid (PubChem CID 104573341) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid
PubChem CID104573341
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESCCCc1nsc(C(Cc2cccc(Cl)c2)C(=O)O)n1
InChIInChI=1S/C14H15ClN2O2S/c1-2-4-12-16-13(20-17-12)11(14(18)19)8-9-5-3-6-10(15)7-9/h3,5-7,11H,2,4,8H2,1H3,(H,18,19)
InChIKeyDOPCHKHXKZZTAT-UHFFFAOYSA-N
XLogP3.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-2-(1,2,4-thiadiazol-5-yl)propanoic acid
CID 104573332
3-(3-chlorophenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104573378
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
CID 104573375
3-(3-chlorophenyl)-2-(3-methyl-2-pyridinyl)propanoic acid
CID 104573313
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 133240512
(2R)-3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 100534108
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
2-(5-bromo-3-methyl-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 104573362
2-(3-bromo-5-chloro-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 114838814

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid (CID 104573341) is 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid is CCCc1nsc(C(Cc2cccc(Cl)c2)C(=O)O)n1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The InChIKey is DOPCHKHXKZZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-2-4-12-16-13(20-17-12)11(14(18)19)8-9-5-3-6-10(15)7-9/h3,5-7,11H,2,4,8H2,1H3,(H,18,19).
What are the key properties of 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid?
3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid has a molecular weight of 310.81 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanoic acid is sourced from PubChem (CID 104573341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).