3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid

C18H9N5O4S — CID 168610196

IUPAC3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(S(=O)(=O)O)cc1-c1nc2ccccc2o1
InChIInChI=1S/C18H9N5O4S/c19-8-11(9-20)16(10-21)22-14-6-5-12(28(24,25)26)7-13(14)18-23-15-3-1-2-4-17(15)27-18/h1-7,22H,(H,24,25,26)
InChIKeyPANKHDJOYOBCDJ-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.98
Rot. Bonds4

About 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid

3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid (PubChem CID 168610196) has the molecular formula C18H9N5O4S and a molecular weight of 391.37 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
PubChem CID168610196
Molecular FormulaC18H9N5O4S
Molecular Weight391.37 g/mol
Exact Mass391.04
IUPAC Name3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(S(=O)(=O)O)cc1-c1nc2ccccc2o1
InChIInChI=1S/C18H9N5O4S/c19-8-11(9-20)16(10-21)22-14-6-5-12(28(24,25)26)7-13(14)18-23-15-3-1-2-4-17(15)27-18/h1-7,22H,(H,24,25,26)
InChIKeyPANKHDJOYOBCDJ-UHFFFAOYSA-N
XLogP2.98
TPSA163.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid (CID 168610196) is 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid is N#CC(C#N)=C(C#N)Nc1ccc(S(=O)(=O)O)cc1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid?
The InChIKey is PANKHDJOYOBCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N5O4S/c19-8-11(9-20)16(10-21)22-14-6-5-12(28(24,25)26)7-13(14)18-23-15-3-1-2-4-17(15)27-18/h1-7,22H,(H,24,25,26).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid?
3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid has a molecular weight of 391.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid is sourced from PubChem (CID 168610196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).