6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole

C13H12N2OS — CID 117362820

IUPAC6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2ccc(C3(N=C=O)CCC3)cc2s1
InChIInChI=1S/C13H12N2OS/c1-9-15-11-4-3-10(7-12(11)17-9)13(14-8-16)5-2-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyGXXBHJWFHPVNHZ-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.32
Rot. Bonds2

About 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole

6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole (PubChem CID 117362820) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole
PubChem CID117362820
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2ccc(C3(N=C=O)CCC3)cc2s1
InChIInChI=1S/C13H12N2OS/c1-9-15-11-4-3-10(7-12(11)17-9)13(14-8-16)5-2-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyGXXBHJWFHPVNHZ-UHFFFAOYSA-N
XLogP3.32
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.32
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-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole?
The IUPAC name of 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole (CID 117362820) is 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole?
The canonical SMILES for 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole is Cc1nc2ccc(C3(N=C=O)CCC3)cc2s1.
What is the InChIKey of 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole?
The InChIKey is GXXBHJWFHPVNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-15-11-4-3-10(7-12(11)17-9)13(14-8-16)5-2-6-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole?
6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole has a molecular weight of 244.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 117362820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).