CID 118719448

C26H19Cl2FN4O2S — CID 118719448

IUPAC—
SMILESCN1CC(c2ccc(Cl)cc2)[C@@]2(NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H19Cl2FN4O2S/c1-32-13-18(14-6-8-15(27)9-7-14)25(26(32)17-4-2-3-5-21(17)30-22(26)34)23(35)33(24(36)31-25)16-10-11-20(29)19(28)12-16/h2-12,18H,13H2,1H3,(H,30,34)(H,31,36)/t18?,25-,26+/m0/s1
InChIKeyILPBETNWNKQFBX-XINCGQIGSA-N
MW541.44 g/mol
LogP4.67
Rot. Bonds2

About CID 118719448

CID 118719448 (PubChem CID 118719448) has the molecular formula C26H19Cl2FN4O2S and a molecular weight of 541.44 g/mol.

Molecular Properties

Compound NameCID 118719448
PubChem CID118719448
Molecular FormulaC26H19Cl2FN4O2S
Molecular Weight541.44 g/mol
Exact Mass540.06
IUPAC Name—
SMILESCN1CC(c2ccc(Cl)cc2)[C@@]2(NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H19Cl2FN4O2S/c1-32-13-18(14-6-8-15(27)9-7-14)25(26(32)17-4-2-3-5-21(17)30-22(26)34)23(35)33(24(36)31-25)16-10-11-20(29)19(28)12-16/h2-12,18H,13H2,1H3,(H,30,34)(H,31,36)/t18?,25-,26+/m0/s1
InChIKeyILPBETNWNKQFBX-XINCGQIGSA-N
XLogP4.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 118719448?
The IUPAC name of CID 118719448 (CID 118719448) is not available.
What is the SMILES notation for CID 118719448?
The canonical SMILES for CID 118719448 is CN1CC(c2ccc(Cl)cc2)[C@@]2(NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 118719448?
The InChIKey is ILPBETNWNKQFBX-XINCGQIGSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O2S/c1-32-13-18(14-6-8-15(27)9-7-14)25(26(32)17-4-2-3-5-21(17)30-22(26)34)23(35)33(24(36)31-25)16-10-11-20(29)19(28)12-16/h2-12,18H,13H2,1H3,(H,30,34)(H,31,36)/t18?,25-,26+/m0/s1.
What are the key properties of CID 118719448?
CID 118719448 has a molecular weight of 541.44 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118719448 is sourced from PubChem (CID 118719448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).