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

C20H17ClN2O3S — CID 118533579

IUPAC3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)s1
InChIInChI=1S/C20H17ClN2O3S/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)
InChIKeyYZHXYNABHALLTQ-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.48
Rot. Bonds6

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

3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533579) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533579
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)s1
InChIInChI=1S/C20H17ClN2O3S/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)
InChIKeyYZHXYNABHALLTQ-UHFFFAOYSA-N
XLogP4.48
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

example 166 [WO2014154727]
CID 78426198
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-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-Chloro-5-pyridin-4-ylphenyl)-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533584
3-[3-(5-Chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533591
3-[3-(2-Acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533597
3-[3-Chloro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533600

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533579) is 3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)s1.
What is the InChIKey of 3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is YZHXYNABHALLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/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-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-carbamoylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 400.89 g/mol, XLogP of 4.48, 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-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).