2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

C23H20ClN5O4S2 — CID 66717452

IUPAC2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2ccc(-c3ncc(Cl)s3)cc2)NS(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C23H20ClN5O4S2/c24-19-13-27-23(34-19)16-9-7-15(8-10-16)12-18(29-35(32,33)21-6-1-2-11-25-21)17-4-3-5-20(28-17)26-14-22(30)31/h1-11,13,18,29H,12,14H2,(H,26,28)(H,30,31)
InChIKeyUXAGBRBXJAXPFX-UHFFFAOYSA-N
MW530.03 g/mol
LogP4.01
Rot. Bonds10

About 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717452) has the molecular formula C23H20ClN5O4S2 and a molecular weight of 530.03 g/mol. Its IUPAC name is 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717452
Molecular FormulaC23H20ClN5O4S2
Molecular Weight530.03 g/mol
Exact Mass529.06
IUPAC Name2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2ccc(-c3ncc(Cl)s3)cc2)NS(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C23H20ClN5O4S2/c24-19-13-27-23(34-19)16-9-7-15(8-10-16)12-18(29-35(32,33)21-6-1-2-11-25-21)17-4-3-5-20(28-17)26-14-22(30)31/h1-11,13,18,29H,12,14H2,(H,26,28)(H,30,31)
InChIKeyUXAGBRBXJAXPFX-UHFFFAOYSA-N
XLogP4.01
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (CID 66717452) is 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(Cc2ccc(-c3ncc(Cl)s3)cc2)NS(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is UXAGBRBXJAXPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O4S2/c24-19-13-27-23(34-19)16-9-7-15(8-10-16)12-18(29-35(32,33)21-6-1-2-11-25-21)17-4-3-5-20(28-17)26-14-22(30)31/h1-11,13,18,29H,12,14H2,(H,26,28)(H,30,31).
What are the key properties of 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 530.03 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).