3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid

C26H21ClFN3O3S — CID 11670694

IUPAC3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccccc3Cl)cs2)c2ccccc2F)cc1
InChIInChI=1S/C26H21ClFN3O3S/c27-20-6-2-1-5-19(20)22-16-35-26(30-22)31(23-8-4-3-7-21(23)28)15-17-9-11-18(12-10-17)25(34)29-14-13-24(32)33/h1-12,16H,13-15H2,(H,29,34)(H,32,33)
InChIKeyGZWGMSQHMFMYIG-UHFFFAOYSA-N
MW509.99 g/mol
LogP6.15
Rot. Bonds9

About 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 11670694) has the molecular formula C26H21ClFN3O3S and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid
PubChem CID11670694
Molecular FormulaC26H21ClFN3O3S
Molecular Weight509.99 g/mol
Exact Mass509.10
IUPAC Name3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccccc3Cl)cs2)c2ccccc2F)cc1
InChIInChI=1S/C26H21ClFN3O3S/c27-20-6-2-1-5-19(20)22-16-35-26(30-22)31(23-8-4-3-7-21(23)28)15-17-9-11-18(12-10-17)25(34)29-14-13-24(32)33/h1-12,16H,13-15H2,(H,29,34)(H,32,33)
InChIKeyGZWGMSQHMFMYIG-UHFFFAOYSA-N
XLogP6.15
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid (CID 11670694) is 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccccc3Cl)cs2)c2ccccc2F)cc1.
What is the InChIKey of 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is GZWGMSQHMFMYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O3S/c27-20-6-2-1-5-19(20)22-16-35-26(30-22)31(23-8-4-3-7-21(23)28)15-17-9-11-18(12-10-17)25(34)29-14-13-24(32)33/h1-12,16H,13-15H2,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 509.99 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoroanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11670694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).