6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole

C11H10N2OS2 — CID 169354538

IUPAC6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole
SMILESCC(C)Sc1nc2ccc(N=C=O)cc2s1
InChIInChI=1S/C11H10N2OS2/c1-7(2)15-11-13-9-4-3-8(12-6-14)5-10(9)16-11/h3-5,7H,1-2H3
InChIKeyVHIOGDYHWPCFJJ-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.76
Rot. Bonds3

About 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole

6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole (PubChem CID 169354538) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole
PubChem CID169354538
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole
SMILESCC(C)Sc1nc2ccc(N=C=O)cc2s1
InChIInChI=1S/C11H10N2OS2/c1-7(2)15-11-13-9-4-3-8(12-6-14)5-10(9)16-11/h3-5,7H,1-2H3
InChIKeyVHIOGDYHWPCFJJ-UHFFFAOYSA-N
XLogP3.76
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-isocyanato-2-propan-2-ylsulfanyl-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

2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide
CID 169368120
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
3-[(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)amino]propanoic acid;hydrate
CID 45044915
3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839950
4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 166999244
3-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839876
4-fluoro-3-methyl-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839805
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine
CID 98109611
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
6-isocyanato-2,1-benzothiazole
CID 169353944
2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
CID 135677967

Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The IUPAC name of 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole (CID 169354538) is 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole is CC(C)Sc1nc2ccc(N=C=O)cc2s1.
What is the InChIKey of 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The InChIKey is VHIOGDYHWPCFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-7(2)15-11-13-9-4-3-8(12-6-14)5-10(9)16-11/h3-5,7H,1-2H3.
What are the key properties of 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole?
6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole has a molecular weight of 250.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2-propan-2-ylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 169354538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).