3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid

C20H16N5O2PSSe — CID 21135132

IUPAC3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(NP(=[Se])(c2ccccc2)c2ccccc2)cc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C20H16N5O2PSSe/c26-19(27)14-11-15(13-16(12-14)25-20(29)21-23-24-25)22-28(30,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,(H,22,30)(H,26,27)(H,21,24,29)
InChIKeyQZVWJXPIFSUGRA-UHFFFAOYSA-N
MW500.38 g/mol
LogP3.10
Rot. Bonds6

About 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid

3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid (PubChem CID 21135132) has the molecular formula C20H16N5O2PSSe and a molecular weight of 500.38 g/mol. Its IUPAC name is 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid
PubChem CID21135132
Molecular FormulaC20H16N5O2PSSe
Molecular Weight500.38 g/mol
Exact Mass500.99
IUPAC Name3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(NP(=[Se])(c2ccccc2)c2ccccc2)cc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C20H16N5O2PSSe/c26-19(27)14-11-15(13-16(12-14)25-20(29)21-23-24-25)22-28(30,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,(H,22,30)(H,26,27)(H,21,24,29)
InChIKeyQZVWJXPIFSUGRA-UHFFFAOYSA-N
XLogP3.10
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid (CID 21135132) is 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid is O=C(O)c1cc(NP(=[Se])(c2ccccc2)c2ccccc2)cc(-n2[nH]nnc2=S)c1.
What is the InChIKey of 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid?
The InChIKey is QZVWJXPIFSUGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N5O2PSSe/c26-19(27)14-11-15(13-16(12-14)25-20(29)21-23-24-25)22-28(30,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,(H,22,30)(H,26,27)(H,21,24,29).
What are the key properties of 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid?
3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid has a molecular weight of 500.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diphenylphosphinoselenoylamino)-5-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 21135132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).