N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide

C14H10ClFN2O3S3 — CID 7085954

IUPACN-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCN1c2ccsc2C(=O)C(C(=S)Nc2ccc(F)c(Cl)c2)S1(=O)=O
InChIInChI=1S/C14H10ClFN2O3S3/c1-18-10-4-5-23-12(10)11(19)13(24(18,20)21)14(22)17-7-2-3-9(16)8(15)6-7/h2-6,13H,1H3,(H,17,22)
InChIKeyHIBLAHIAGZJKEE-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.31
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide

N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide (PubChem CID 7085954) has the molecular formula C14H10ClFN2O3S3 and a molecular weight of 404.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide
PubChem CID7085954
Molecular FormulaC14H10ClFN2O3S3
Molecular Weight404.90 g/mol
Exact Mass403.95
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCN1c2ccsc2C(=O)C(C(=S)Nc2ccc(F)c(Cl)c2)S1(=O)=O
InChIInChI=1S/C14H10ClFN2O3S3/c1-18-10-4-5-23-12(10)11(19)13(24(18,20)21)14(22)17-7-2-3-9(16)8(15)6-7/h2-6,13H,1H3,(H,17,22)
InChIKeyHIBLAHIAGZJKEE-UHFFFAOYSA-N
XLogP3.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide 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 N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide (CID 7085954) is N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide is CN1c2ccsc2C(=O)C(C(=S)Nc2ccc(F)c(Cl)c2)S1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide?
The InChIKey is HIBLAHIAGZJKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3S3/c1-18-10-4-5-23-12(10)11(19)13(24(18,20)21)14(22)17-7-2-3-9(16)8(15)6-7/h2-6,13H,1H3,(H,17,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide?
N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide has a molecular weight of 404.90 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-methyl-2,2,4-trioxothieno[3,2-c]thiazine-3-carbothioamide is sourced from PubChem (CID 7085954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).