3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid

C29H25F3N2O6S2 — CID 22496405

IUPAC3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2csc(C(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C29H25F3N2O6S2/c1-42(38,39)23-12-8-20(9-13-23)25-17-41-28(34-25)24(19-6-10-22(11-7-19)40-29(30,31)32)16-18-2-4-21(5-3-18)27(37)33-15-14-26(35)36/h2-13,17,24H,14-16H2,1H3,(H,33,37)(H,35,36)
InChIKeyCWHWTVJQUNFCOA-UHFFFAOYSA-N
MW618.65 g/mol
LogP5.69
Rot. Bonds11

About 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 22496405) has the molecular formula C29H25F3N2O6S2 and a molecular weight of 618.65 g/mol. Its IUPAC name is 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID22496405
Molecular FormulaC29H25F3N2O6S2
Molecular Weight618.65 g/mol
Exact Mass618.11
IUPAC Name3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2csc(C(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C29H25F3N2O6S2/c1-42(38,39)23-12-8-20(9-13-23)25-17-41-28(34-25)24(19-6-10-22(11-7-19)40-29(30,31)32)16-18-2-4-21(5-3-18)27(37)33-15-14-26(35)36/h2-13,17,24H,14-16H2,1H3,(H,33,37)(H,35,36)
InChIKeyCWHWTVJQUNFCOA-UHFFFAOYSA-N
XLogP5.69
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (CID 22496405) is 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is CS(=O)(=O)c1ccc(-c2csc(C(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is CWHWTVJQUNFCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O6S2/c1-42(38,39)23-12-8-20(9-13-23)25-17-41-28(34-25)24(19-6-10-22(11-7-19)40-29(30,31)32)16-18-2-4-21(5-3-18)27(37)33-15-14-26(35)36/h2-13,17,24H,14-16H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 618.65 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).