2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole

C8HCl2FN2OS — CID 11108157

IUPAC2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole
SMILESO=C=Nc1c(F)cc(Cl)c2nc(Cl)sc12
InChIInChI=1S/C8HCl2FN2OS/c9-3-1-4(11)6(12-2-14)7-5(3)13-8(10)15-7/h1H
InChIKeyYDEPITVIGOPSIU-UHFFFAOYSA-N
MW263.08 g/mol
LogP3.71
Rot. Bonds1

About 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole

2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole (PubChem CID 11108157) has the molecular formula C8HCl2FN2OS and a molecular weight of 263.08 g/mol. Its IUPAC name is 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole.

Molecular Properties

Compound Name2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole
PubChem CID11108157
Molecular FormulaC8HCl2FN2OS
Molecular Weight263.08 g/mol
Exact Mass261.92
IUPAC Name2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole
SMILESO=C=Nc1c(F)cc(Cl)c2nc(Cl)sc12
InChIInChI=1S/C8HCl2FN2OS/c9-3-1-4(11)6(12-2-14)7-5(3)13-8(10)15-7/h1H
InChIKeyYDEPITVIGOPSIU-UHFFFAOYSA-N
XLogP3.71
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole 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 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole?
The IUPAC name of 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole (CID 11108157) is 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole.
What is the SMILES notation for 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole?
The canonical SMILES for 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole is O=C=Nc1c(F)cc(Cl)c2nc(Cl)sc12.
What is the InChIKey of 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole?
The InChIKey is YDEPITVIGOPSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HCl2FN2OS/c9-3-1-4(11)6(12-2-14)7-5(3)13-8(10)15-7/h1H.
What are the key properties of 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole?
2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole has a molecular weight of 263.08 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-fluoro-7-isocyanato-1,3-benzothiazole is sourced from PubChem (CID 11108157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).