5-isocyanato-1,3-benzothiazole

C8H4N2OS — CID 83914756

IUPAC5-isocyanato-1,3-benzothiazole
SMILESO=C=Nc1ccc2scnc2c1
InChIInChI=1S/C8H4N2OS/c11-4-9-6-1-2-8-7(3-6)10-5-12-8/h1-3,5H
InChIKeyUQHFZHMZEOZMRI-UHFFFAOYSA-N
MW176.20 g/mol
LogP2.26
Rot. Bonds1

About 5-isocyanato-1,3-benzothiazole

5-isocyanato-1,3-benzothiazole (PubChem CID 83914756) has the molecular formula C8H4N2OS and a molecular weight of 176.20 g/mol. Its IUPAC name is 5-isocyanato-1,3-benzothiazole.

Molecular Properties

Compound Name5-isocyanato-1,3-benzothiazole
PubChem CID83914756
Molecular FormulaC8H4N2OS
Molecular Weight176.20 g/mol
Exact Mass176.00
IUPAC Name5-isocyanato-1,3-benzothiazole
SMILESO=C=Nc1ccc2scnc2c1
InChIInChI=1S/C8H4N2OS/c11-4-9-6-1-2-8-7(3-6)10-5-12-8/h1-3,5H
InChIKeyUQHFZHMZEOZMRI-UHFFFAOYSA-N
XLogP2.26
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-1,3-benzothiazole?
The IUPAC name of 5-isocyanato-1,3-benzothiazole (CID 83914756) is 5-isocyanato-1,3-benzothiazole.
What is the SMILES notation for 5-isocyanato-1,3-benzothiazole?
The canonical SMILES for 5-isocyanato-1,3-benzothiazole is O=C=Nc1ccc2scnc2c1.
What is the InChIKey of 5-isocyanato-1,3-benzothiazole?
The InChIKey is UQHFZHMZEOZMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2OS/c11-4-9-6-1-2-8-7(3-6)10-5-12-8/h1-3,5H.
What are the key properties of 5-isocyanato-1,3-benzothiazole?
5-isocyanato-1,3-benzothiazole has a molecular weight of 176.20 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1,3-benzothiazole is sourced from PubChem (CID 83914756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).