3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid

C20H17ClF2N2O4S2 — CID 11511451

IUPAC3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCC(c1ncc(CCC(=O)O)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF2N2O4S2/c1-12(20-24-11-15(30-20)5-9-19(26)27)25(18-10-14(22)4-8-17(18)23)31(28,29)16-6-2-13(21)3-7-16/h2-4,6-8,10-12H,5,9H2,1H3,(H,26,27)
InChIKeyWUXWNTJXGOAZLT-UHFFFAOYSA-N
MW486.95 g/mol
LogP5.05
Rot. Bonds8

About 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11511451) has the molecular formula C20H17ClF2N2O4S2 and a molecular weight of 486.95 g/mol. Its IUPAC name is 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID11511451
Molecular FormulaC20H17ClF2N2O4S2
Molecular Weight486.95 g/mol
Exact Mass486.03
IUPAC Name3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCC(c1ncc(CCC(=O)O)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF2N2O4S2/c1-12(20-24-11-15(30-20)5-9-19(26)27)25(18-10-14(22)4-8-17(18)23)31(28,29)16-6-2-13(21)3-7-16/h2-4,6-8,10-12H,5,9H2,1H3,(H,26,27)
InChIKeyWUXWNTJXGOAZLT-UHFFFAOYSA-N
XLogP5.05
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid (CID 11511451) is 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid is CC(c1ncc(CCC(=O)O)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is WUXWNTJXGOAZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O4S2/c1-12(20-24-11-15(30-20)5-9-19(26)27)25(18-10-14(22)4-8-17(18)23)31(28,29)16-6-2-13(21)3-7-16/h2-4,6-8,10-12H,5,9H2,1H3,(H,26,27).
What are the key properties of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 486.95 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11511451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).