CID 87181285

C22H19FN4NaO5S — CID 87181285

IUPAC—
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F.[Na]
InChIInChI=1S/C22H19FN4O5S.Na/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2;/h3-10,12,24,27H,11H2,1-2H3;
InChIKeyRHZYUVSOLGFCAL-UHFFFAOYSA-N
MW493.47 g/mol
LogP2.91
Rot. Bonds7

About CID 87181285

CID 87181285 (PubChem CID 87181285) has the molecular formula C22H19FN4NaO5S and a molecular weight of 493.47 g/mol.

Molecular Properties

Compound NameCID 87181285
PubChem CID87181285
Molecular FormulaC22H19FN4NaO5S
Molecular Weight493.47 g/mol
Exact Mass493.10
IUPAC Name—
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F.[Na]
InChIInChI=1S/C22H19FN4O5S.Na/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2;/h3-10,12,24,27H,11H2,1-2H3;
InChIKeyRHZYUVSOLGFCAL-UHFFFAOYSA-N
XLogP2.91
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87181285?
The IUPAC name of CID 87181285 (CID 87181285) is not available.
What is the SMILES notation for CID 87181285?
The canonical SMILES for CID 87181285 is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F.[Na].
What is the InChIKey of CID 87181285?
The InChIKey is RHZYUVSOLGFCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S.Na/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2;/h3-10,12,24,27H,11H2,1-2H3;.
What are the key properties of CID 87181285?
CID 87181285 has a molecular weight of 493.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87181285 is sourced from PubChem (CID 87181285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).