(2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene

C22H24F2N2O2S2 — CID 139202531

IUPAC(2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene
SMILESFc1ccc(/C2=N/OCCCO/N=C(\c3ccc(F)cc3)CSCCCSC2)cc1
InChIInChI=1S/C22H24F2N2O2S2/c23-19-7-3-17(4-8-19)21-15-29-13-2-14-30-16-22(18-5-9-20(24)10-6-18)26-28-12-1-11-27-25-21/h3-10H,1-2,11-16H2/b25-21-,26-22+
InChIKeyVTXUPEPXGLBNBM-KOUJMYIZSA-N
MW450.58 g/mol
LogP5.37
Rot. Bonds2

About (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene

(2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene (PubChem CID 139202531) has the molecular formula C22H24F2N2O2S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene.

Molecular Properties

Compound Name(2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene
PubChem CID139202531
Molecular FormulaC22H24F2N2O2S2
Molecular Weight450.58 g/mol
Exact Mass450.12
IUPAC Name(2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene
SMILESFc1ccc(/C2=N/OCCCO/N=C(\c3ccc(F)cc3)CSCCCSC2)cc1
InChIInChI=1S/C22H24F2N2O2S2/c23-19-7-3-17(4-8-19)21-15-29-13-2-14-30-16-22(18-5-9-20(24)10-6-18)26-28-12-1-11-27-25-21/h3-10H,1-2,11-16H2/b25-21-,26-22+
InChIKeyVTXUPEPXGLBNBM-KOUJMYIZSA-N
XLogP5.37
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene?
The IUPAC name of (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene (CID 139202531) is (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene.
What is the SMILES notation for (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene?
The canonical SMILES for (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene is Fc1ccc(/C2=N/OCCCO/N=C(\c3ccc(F)cc3)CSCCCSC2)cc1.
What is the InChIKey of (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene?
The InChIKey is VTXUPEPXGLBNBM-KOUJMYIZSA-N. The full InChI is InChI=1S/C22H24F2N2O2S2/c23-19-7-3-17(4-8-19)21-15-29-13-2-14-30-16-22(18-5-9-20(24)10-6-18)26-28-12-1-11-27-25-21/h3-10H,1-2,11-16H2/b25-21-,26-22+.
What are the key properties of (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene?
(2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene has a molecular weight of 450.58 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,11Z)-3,11-bis(4-fluorophenyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-diene is sourced from PubChem (CID 139202531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).