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

C24H23FN4O4S2 — CID 66717217

IUPAC2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2ccc(C3=NCCS3)cc2)NS(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H23FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)29-21(20-2-1-3-22(28-20)27-15-23(30)31)14-16-4-6-17(7-5-16)24-26-12-13-34-24/h1-11,21,29H,12-15H2,(H,27,28)(H,30,31)
InChIKeyLADMHCZHYJDZQZ-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.47
Rot. Bonds10

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

2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717217) has the molecular formula C24H23FN4O4S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717217
Molecular FormulaC24H23FN4O4S2
Molecular Weight514.60 g/mol
Exact Mass514.11
IUPAC Name2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2ccc(C3=NCCS3)cc2)NS(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H23FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)29-21(20-2-1-3-22(28-20)27-15-23(30)31)14-16-4-6-17(7-5-16)24-26-12-13-34-24/h1-11,21,29H,12-15H2,(H,27,28)(H,30,31)
InChIKeyLADMHCZHYJDZQZ-UHFFFAOYSA-N
XLogP3.47
TPSA120.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid (CID 66717217) is 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(Cc2ccc(C3=NCCS3)cc2)NS(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is LADMHCZHYJDZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)29-21(20-2-1-3-22(28-20)27-15-23(30)31)14-16-4-6-17(7-5-16)24-26-12-13-34-24/h1-11,21,29H,12-15H2,(H,27,28)(H,30,31).
What are the key properties of 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 514.60 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-[(4-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).