3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C20H17FN2O3S — CID 118533563

IUPAC3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cc(F)cc(-c3ccccc3C(N)=O)c2)s1
InChIInChI=1S/C20H17FN2O3S/c1-11-10-23-20(27-11)17(9-18(24)25)13-6-12(7-14(21)8-13)15-4-2-3-5-16(15)19(22)26/h2-8,10,17H,9H2,1H3,(H2,22,26)(H,24,25)
InChIKeyWDCGRIGUSXABPE-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.96
Rot. Bonds6

About 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533563) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533563
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cc(F)cc(-c3ccccc3C(N)=O)c2)s1
InChIInChI=1S/C20H17FN2O3S/c1-11-10-23-20(27-11)17(9-18(24)25)13-6-12(7-14(21)8-13)15-4-2-3-5-16(15)19(22)26/h2-8,10,17H,9H2,1H3,(H2,22,26)(H,24,25)
InChIKeyWDCGRIGUSXABPE-UHFFFAOYSA-N
XLogP3.96
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-fluoro-5-(2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533527
3-[3-(2,5-difluorophenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533566
3-[3-chloro-5-(4-fluoro-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225074
3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 86281676
3-[3-(4-carbamoyl-2-methoxyphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225073
3-[3-chloro-5-(2-fluoro-6-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 158716714
4-(5-methyl-1,3-thiazol-2-yl)-4-phenylbutan-2-one
CID 174635497
3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid
CID 141411183
3-[3-fluoro-5-(2-methoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 129094455
3-[3-chloro-5-[5-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 129094446
3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid
CID 129094503
3-[3-(2,5-difluorophenyl)-5-fluorophenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid
CID 129017302

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533563) is 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cc(F)cc(-c3ccccc3C(N)=O)c2)s1.
What is the InChIKey of 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is WDCGRIGUSXABPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-11-10-23-20(27-11)17(9-18(24)25)13-6-12(7-14(21)8-13)15-4-2-3-5-16(15)19(22)26/h2-8,10,17H,9H2,1H3,(H2,22,26)(H,24,25).
What are the key properties of 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carbamoylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).