3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C18H14ClNO2S — CID 86301832

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cccc(Cl)c2)c1)c1nccs1
InChIInChI=1S/C18H14ClNO2S/c19-15-6-2-4-13(10-15)12-3-1-5-14(9-12)16(11-17(21)22)18-20-7-8-23-18/h1-10,16H,11H2,(H,21,22)
InChIKeyWAXCGWDMOGQZMV-UHFFFAOYSA-N
MW343.84 g/mol
LogP5.07
Rot. Bonds5

About 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86301832) has the molecular formula C18H14ClNO2S and a molecular weight of 343.84 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86301832
Molecular FormulaC18H14ClNO2S
Molecular Weight343.84 g/mol
Exact Mass343.04
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cccc(Cl)c2)c1)c1nccs1
InChIInChI=1S/C18H14ClNO2S/c19-15-6-2-4-13(10-15)12-3-1-5-14(9-12)16(11-17(21)22)18-20-7-8-23-18/h1-10,16H,11H2,(H,21,22)
InChIKeyWAXCGWDMOGQZMV-UHFFFAOYSA-N
XLogP5.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86301832) is 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is O=C(O)CC(c1cccc(-c2cccc(Cl)c2)c1)c1nccs1.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is WAXCGWDMOGQZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2S/c19-15-6-2-4-13(10-15)12-3-1-5-14(9-12)16(11-17(21)22)18-20-7-8-23-18/h1-10,16H,11H2,(H,21,22).
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 343.84 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86301832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).