3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide

C13H11ClFN3O2S3 — CID 2805686

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide
SMILESCc1nn(C)c2c1S(=O)(=O)N=C(SCc1c(F)cccc1Cl)S2
InChIInChI=1S/C13H11ClFN3O2S3/c1-7-11-12(18(2)16-7)22-13(17-23(11,19)20)21-6-8-9(14)4-3-5-10(8)15/h3-5H,6H2,1-2H3
InChIKeyGVHKGHYCPSFLNB-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.60
Rot. Bonds2

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide (PubChem CID 2805686) has the molecular formula C13H11ClFN3O2S3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide
PubChem CID2805686
Molecular FormulaC13H11ClFN3O2S3
Molecular Weight391.90 g/mol
Exact Mass390.97
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide
SMILESCc1nn(C)c2c1S(=O)(=O)N=C(SCc1c(F)cccc1Cl)S2
InChIInChI=1S/C13H11ClFN3O2S3/c1-7-11-12(18(2)16-7)22-13(17-23(11,19)20)21-6-8-9(14)4-3-5-10(8)15/h3-5H,6H2,1-2H3
InChIKeyGVHKGHYCPSFLNB-UHFFFAOYSA-N
XLogP3.60
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide 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 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide (CID 2805686) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide is Cc1nn(C)c2c1S(=O)(=O)N=C(SCc1c(F)cccc1Cl)S2.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide?
The InChIKey is GVHKGHYCPSFLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2S3/c1-7-11-12(18(2)16-7)22-13(17-23(11,19)20)21-6-8-9(14)4-3-5-10(8)15/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide has a molecular weight of 391.90 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,7-dimethylpyrazolo[5,4-e][1,4,2]dithiazine 1,1-dioxide is sourced from PubChem (CID 2805686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).