3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide

C31H19N3O2S2 — CID 4895923

IUPAC3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide
SMILESO=C(Nc1ccccc1)c1c(O)c(/N=N/c2ccc3c(c2)sc2sc4ccccc4c23)cc2ccccc12
InChIInChI=1S/C31H19N3O2S2/c35-29-24(16-18-8-4-5-11-21(18)28(29)30(36)32-19-9-2-1-3-10-19)34-33-20-14-15-23-26(17-20)38-31-27(23)22-12-6-7-13-25(22)37-31/h1-17,35H,(H,32,36)/b34-33+
InChIKeyFXGTVFXQRMXQCT-JEIPZWNWSA-N
MW529.65 g/mol
LogP9.80
Rot. Bonds4

About 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide

3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide (PubChem CID 4895923) has the molecular formula C31H19N3O2S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide
PubChem CID4895923
Molecular FormulaC31H19N3O2S2
Molecular Weight529.65 g/mol
Exact Mass529.09
IUPAC Name3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide
SMILESO=C(Nc1ccccc1)c1c(O)c(/N=N/c2ccc3c(c2)sc2sc4ccccc4c23)cc2ccccc12
InChIInChI=1S/C31H19N3O2S2/c35-29-24(16-18-8-4-5-11-21(18)28(29)30(36)32-19-9-2-1-3-10-19)34-33-20-14-15-23-26(17-20)38-31-27(23)22-12-6-7-13-25(22)37-31/h1-17,35H,(H,32,36)/b34-33+
InChIKeyFXGTVFXQRMXQCT-JEIPZWNWSA-N
XLogP9.80
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide?
The IUPAC name of 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide (CID 4895923) is 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide?
The canonical SMILES for 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide is O=C(Nc1ccccc1)c1c(O)c(/N=N/c2ccc3c(c2)sc2sc4ccccc4c23)cc2ccccc12.
What is the InChIKey of 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide?
The InChIKey is FXGTVFXQRMXQCT-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H19N3O2S2/c35-29-24(16-18-8-4-5-11-21(18)28(29)30(36)32-19-9-2-1-3-10-19)34-33-20-14-15-23-26(17-20)38-31-27(23)22-12-6-7-13-25(22)37-31/h1-17,35H,(H,32,36)/b34-33+.
What are the key properties of 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide?
3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 9.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[2,3-b][1]benzothiol-3-yldiazenyl)-2-hydroxy-N-phenylnaphthalene-1-carboxamide is sourced from PubChem (CID 4895923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).