2-(3-isocyanatophenyl)-1,3-benzothiazole

C14H8N2OS — CID 169353182

IUPAC2-(3-isocyanatophenyl)-1,3-benzothiazole
SMILESO=C=Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C14H8N2OS/c17-9-15-11-5-3-4-10(8-11)14-16-12-6-1-2-7-13(12)18-14/h1-8H
InChIKeyVJLMUVJCKJGGBT-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.93
Rot. Bonds2

About 2-(3-isocyanatophenyl)-1,3-benzothiazole

2-(3-isocyanatophenyl)-1,3-benzothiazole (PubChem CID 169353182) has the molecular formula C14H8N2OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-(3-isocyanatophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-isocyanatophenyl)-1,3-benzothiazole
PubChem CID169353182
Molecular FormulaC14H8N2OS
Molecular Weight252.30 g/mol
Exact Mass252.04
IUPAC Name2-(3-isocyanatophenyl)-1,3-benzothiazole
SMILESO=C=Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C14H8N2OS/c17-9-15-11-5-3-4-10(8-11)14-16-12-6-1-2-7-13(12)18-14/h1-8H
InChIKeyVJLMUVJCKJGGBT-UHFFFAOYSA-N
XLogP3.93
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.93
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-(3-isocyanatophenyl)-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

Related Compounds

iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 142679329

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanatophenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-isocyanatophenyl)-1,3-benzothiazole (CID 169353182) is 2-(3-isocyanatophenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-isocyanatophenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-isocyanatophenyl)-1,3-benzothiazole is O=C=Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-(3-isocyanatophenyl)-1,3-benzothiazole?
The InChIKey is VJLMUVJCKJGGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2OS/c17-9-15-11-5-3-4-10(8-11)14-16-12-6-1-2-7-13(12)18-14/h1-8H.
What are the key properties of 2-(3-isocyanatophenyl)-1,3-benzothiazole?
2-(3-isocyanatophenyl)-1,3-benzothiazole has a molecular weight of 252.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanatophenyl)-1,3-benzothiazole is sourced from PubChem (CID 169353182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).