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

C19H16ClNO2S — CID 86301831

IUPAC3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1Cl
InChIInChI=1S/C19H16ClNO2S/c1-12-4-2-7-15(18(12)20)13-5-3-6-14(10-13)16(11-17(22)23)19-21-8-9-24-19/h2-10,16H,11H2,1H3,(H,22,23)
InChIKeyDZFREUGVFUDNIJ-UHFFFAOYSA-N
MW357.86 g/mol
LogP5.38
Rot. Bonds5

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

3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86301831) has the molecular formula C19H16ClNO2S and a molecular weight of 357.86 g/mol. Its IUPAC name is 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86301831
Molecular FormulaC19H16ClNO2S
Molecular Weight357.86 g/mol
Exact Mass357.06
IUPAC Name3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1Cl
InChIInChI=1S/C19H16ClNO2S/c1-12-4-2-7-15(18(12)20)13-5-3-6-14(10-13)16(11-17(22)23)19-21-8-9-24-19/h2-10,16H,11H2,1H3,(H,22,23)
InChIKeyDZFREUGVFUDNIJ-UHFFFAOYSA-N
XLogP5.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.86
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

example 166 [WO2014154727]
CID 78426198
3-[3-(3-Methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301830
3-[3-(3-Chlorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301832
3-[3-Chloro-5-(2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533518
3-[3-Chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533522
3-[3-Chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533523
3-[3-Fluoro-5-(2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533527
3-[3-Chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533532
3-[3-Chloro-5-(2-fluoro-3-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533547
3-[3-(2-Acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533558
3-[3-(2,5-Difluorophenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533566
3-[3-Fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533580

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86301831) is 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is Cc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1Cl.
What is the InChIKey of 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is DZFREUGVFUDNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2S/c1-12-4-2-7-15(18(12)20)13-5-3-6-14(10-13)16(11-17(22)23)19-21-8-9-24-19/h2-10,16H,11H2,1H3,(H,22,23).
What are the key properties of 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 357.86 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86301831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).