4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

C16H11ClN2O3S — CID 967608

IUPAC4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H11ClN2O3S/c17-13-7-5-11(6-8-13)14-18-19-16(22-14)23-9-10-1-3-12(4-2-10)15(20)21/h1-8H,9H2,(H,20,21)
InChIKeyPWXMWCUQMSFADW-UHFFFAOYSA-N
MW346.80 g/mol
LogP4.38
Rot. Bonds5

About 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 967608) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID967608
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H11ClN2O3S/c17-13-7-5-11(6-8-13)14-18-19-16(22-14)23-9-10-1-3-12(4-2-10)15(20)21/h1-8H,9H2,(H,20,21)
InChIKeyPWXMWCUQMSFADW-UHFFFAOYSA-N
XLogP4.38
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-(4-Chlorophenyl)-5-phenyl-1,3,4-oxadiazole
CID 853632
4-(5-Phenyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 596995
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 351190
4-[[5-(2-Chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 118355102
4-((5-(2,4-Dichlorophenyl)-1,3,4-oxadiazol-2-yl)thio)butanoic acid
CID 118355103
4-[[5-[2-Chloro-4-(2-fluoropropan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557901
4-[[5-(2-Chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557914
4-[[5-(2-Chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557968
4-[[5-[2-Chloro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568668
3-[[5-(2,4-Dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4859665
4-[[5-(2-Chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155510866
4-[[5-(2-Chloro-4-ethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155531528

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 967608) is 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is PWXMWCUQMSFADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-13-7-5-11(6-8-13)14-18-19-16(22-14)23-9-10-1-3-12(4-2-10)15(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 346.80 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 967608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).