2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid

C24H23FN4O4S2 — CID 51035506

IUPAC2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESNC(Cc1ccc(C2=NCCS2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(26,20-2-1-3-21(29-20)28-15-22(30)31)14-16-4-6-17(7-5-16)23-27-12-13-34-23/h1-11H,12-15,26H2,(H,28,29)(H,30,31)
InChIKeyDSVRIMDWRVSLOI-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.04
Rot. Bonds9

About 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 51035506) has the molecular formula C24H23FN4O4S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID51035506
Molecular FormulaC24H23FN4O4S2
Molecular Weight514.60 g/mol
Exact Mass514.11
IUPAC Name2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESNC(Cc1ccc(C2=NCCS2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(26,20-2-1-3-21(29-20)28-15-22(30)31)14-16-4-6-17(7-5-16)23-27-12-13-34-23/h1-11H,12-15,26H2,(H,28,29)(H,30,31)
InChIKeyDSVRIMDWRVSLOI-UHFFFAOYSA-N
XLogP3.04
TPSA134.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 51035506) is 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid is NC(Cc1ccc(C2=NCCS2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is DSVRIMDWRVSLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(26,20-2-1-3-21(29-20)28-15-22(30)31)14-16-4-6-17(7-5-16)23-27-12-13-34-23/h1-11H,12-15,26H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 514.60 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 51035506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).