6-isocyanato-2,1-benzothiazole

C8H4N2OS — CID 169353944

IUPAC6-isocyanato-2,1-benzothiazole
SMILESO=C=Nc1ccc2csnc2c1
InChIInChI=1S/C8H4N2OS/c11-5-9-7-2-1-6-4-12-10-8(6)3-7/h1-4H
InChIKeyYZLDGTKXHRVKJA-UHFFFAOYSA-N
MW176.20 g/mol
LogP2.26
Rot. Bonds1

About 6-isocyanato-2,1-benzothiazole

6-isocyanato-2,1-benzothiazole (PubChem CID 169353944) has the molecular formula C8H4N2OS and a molecular weight of 176.20 g/mol. Its IUPAC name is 6-isocyanato-2,1-benzothiazole.

Molecular Properties

Compound Name6-isocyanato-2,1-benzothiazole
PubChem CID169353944
Molecular FormulaC8H4N2OS
Molecular Weight176.20 g/mol
Exact Mass176.00
IUPAC Name6-isocyanato-2,1-benzothiazole
SMILESO=C=Nc1ccc2csnc2c1
InChIInChI=1S/C8H4N2OS/c11-5-9-7-2-1-6-4-12-10-8(6)3-7/h1-4H
InChIKeyYZLDGTKXHRVKJA-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 6-isocyanato-2,1-benzothiazole?
The IUPAC name of 6-isocyanato-2,1-benzothiazole (CID 169353944) is 6-isocyanato-2,1-benzothiazole.
What is the SMILES notation for 6-isocyanato-2,1-benzothiazole?
The canonical SMILES for 6-isocyanato-2,1-benzothiazole is O=C=Nc1ccc2csnc2c1.
What is the InChIKey of 6-isocyanato-2,1-benzothiazole?
The InChIKey is YZLDGTKXHRVKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2OS/c11-5-9-7-2-1-6-4-12-10-8(6)3-7/h1-4H.
What are the key properties of 6-isocyanato-2,1-benzothiazole?
6-isocyanato-2,1-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 6-isocyanato-2,1-benzothiazole is sourced from PubChem (CID 169353944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).