CID 166135599

C23H16ClF3N3O2SSe — CID 166135599

IUPAC—
SMILESO=S(=O)(/N=C(\[Se])N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16ClF3N3O2SSe/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(34)29-33(31,32)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2/b29-22-
InChIKeyBKXJGRGUXALJOZ-IADYIPOJSA-N
MW569.87 g/mol
LogP5.08
Rot. Bonds4

About CID 166135599

CID 166135599 (PubChem CID 166135599) has the molecular formula C23H16ClF3N3O2SSe and a molecular weight of 569.87 g/mol.

Molecular Properties

Compound NameCID 166135599
PubChem CID166135599
Molecular FormulaC23H16ClF3N3O2SSe
Molecular Weight569.87 g/mol
Exact Mass569.98
IUPAC Name—
SMILESO=S(=O)(/N=C(\[Se])N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16ClF3N3O2SSe/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(34)29-33(31,32)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2/b29-22-
InChIKeyBKXJGRGUXALJOZ-IADYIPOJSA-N
XLogP5.08
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.87
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166135599?
The IUPAC name of CID 166135599 (CID 166135599) is not available.
What is the SMILES notation for CID 166135599?
The canonical SMILES for CID 166135599 is O=S(=O)(/N=C(\[Se])N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 166135599?
The InChIKey is BKXJGRGUXALJOZ-IADYIPOJSA-N. The full InChI is InChI=1S/C23H16ClF3N3O2SSe/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(28-21)22(34)29-33(31,32)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2/b29-22-.
What are the key properties of CID 166135599?
CID 166135599 has a molecular weight of 569.87 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166135599 is sourced from PubChem (CID 166135599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).