[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium

C25H25N3O4S — CID 174205024

IUPAC[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(Cc1cccc(C(=O)O)n1)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C25H25N3O4S/c1-25(2,3)33(31)28-21(15-16-9-8-13-20(26-16)24(29)30)17-10-4-5-11-18(17)23-19-12-6-7-14-22(19)32-27-23/h4-14,21,28H,15H2,1-3H3,(H,29,30)
InChIKeyWFHALOULJGGJBB-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.92
Rot. Bonds7

About [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium

[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174205024) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID174205024
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(Cc1cccc(C(=O)O)n1)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C25H25N3O4S/c1-25(2,3)33(31)28-21(15-16-9-8-13-20(26-16)24(29)30)17-10-4-5-11-18(17)23-19-12-6-7-14-22(19)32-27-23/h4-14,21,28H,15H2,1-3H3,(H,29,30)
InChIKeyWFHALOULJGGJBB-UHFFFAOYSA-N
XLogP4.92
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (CID 174205024) is [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])NC(Cc1cccc(C(=O)O)n1)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is WFHALOULJGGJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-25(2,3)33(31)28-21(15-16-9-8-13-20(26-16)24(29)30)17-10-4-5-11-18(17)23-19-12-6-7-14-22(19)32-27-23/h4-14,21,28H,15H2,1-3H3,(H,29,30).
What are the key properties of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 463.56 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174205024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).