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

C14H13ClN2O2S — CID 104572789

IUPAC3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Cl)c1nc(C2CC2)ns1
InChIInChI=1S/C14H13ClN2O2S/c15-11-4-2-1-3-9(11)7-10(14(18)19)13-16-12(17-20-13)8-5-6-8/h1-4,8,10H,5-7H2,(H,18,19)
InChIKeyBZECCTCJMGIMIJ-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.48
Rot. Bonds5

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

3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid (PubChem CID 104572789) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
PubChem CID104572789
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Cl)c1nc(C2CC2)ns1
InChIInChI=1S/C14H13ClN2O2S/c15-11-4-2-1-3-9(11)7-10(14(18)19)13-16-12(17-20-13)8-5-6-8/h1-4,8,10H,5-7H2,(H,18,19)
InChIKeyBZECCTCJMGIMIJ-UHFFFAOYSA-N
XLogP3.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.48
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
3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid
CID 104572783
3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pentan-2-one
CID 65280778
3-(2-chlorophenyl)-2-(3-chloro-2-pyridinyl)propanoic acid
CID 113428198
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
CID 104572946
3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 104572509
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256
3-(2-chlorophenyl)-2-pyrazin-2-ylpropanoic acid
CID 104572799
5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole
CID 65280071
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-(2-chlorophenyl)-2-(5-methoxy-2-pyridinyl)propanoic acid
CID 106505344
2-(2-chlorophenyl)-3-(2,3-dichlorophenyl)propanoic acid
CID 107307183

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid (CID 104572789) is 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid is O=C(O)C(Cc1ccccc1Cl)c1nc(C2CC2)ns1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The InChIKey is BZECCTCJMGIMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-11-4-2-1-3-9(11)7-10(14(18)19)13-16-12(17-20-13)8-5-6-8/h1-4,8,10H,5-7H2,(H,18,19).
What are the key properties of 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid?
3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid has a molecular weight of 308.79 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanoic acid is sourced from PubChem (CID 104572789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).