6-(1-isocyanatocyclopentyl)-1,3-benzothiazole

C13H12N2OS — CID 117362828

IUPAC6-(1-isocyanatocyclopentyl)-1,3-benzothiazole
SMILESO=C=NC1(c2ccc3ncsc3c2)CCCC1
InChIInChI=1S/C13H12N2OS/c16-8-15-13(5-1-2-6-13)10-3-4-11-12(7-10)17-9-14-11/h3-4,7,9H,1-2,5-6H2
InChIKeyRYDHJVKRXDWZCZ-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.40
Rot. Bonds2

About 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole

6-(1-isocyanatocyclopentyl)-1,3-benzothiazole (PubChem CID 117362828) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(1-isocyanatocyclopentyl)-1,3-benzothiazole
PubChem CID117362828
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name6-(1-isocyanatocyclopentyl)-1,3-benzothiazole
SMILESO=C=NC1(c2ccc3ncsc3c2)CCCC1
InChIInChI=1S/C13H12N2OS/c16-8-15-13(5-1-2-6-13)10-3-4-11-12(7-10)17-9-14-11/h3-4,7,9H,1-2,5-6H2
InChIKeyRYDHJVKRXDWZCZ-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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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Related Compounds

6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole
CID 117362820
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
6-(1-isocyanatocyclopentyl)isoquinoline
CID 117349317
6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370123
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
6-(1-isocyanatocyclobutyl)isoquinoline
CID 117322023
7-(1-isocyanatocyclobutyl)isoquinoline
CID 117322019
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole
CID 117355332

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole?
The IUPAC name of 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole (CID 117362828) is 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole.
What is the SMILES notation for 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole?
The canonical SMILES for 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole is O=C=NC1(c2ccc3ncsc3c2)CCCC1.
What is the InChIKey of 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole?
The InChIKey is RYDHJVKRXDWZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-8-15-13(5-1-2-6-13)10-3-4-11-12(7-10)17-9-14-11/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole?
6-(1-isocyanatocyclopentyl)-1,3-benzothiazole has a molecular weight of 244.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopentyl)-1,3-benzothiazole is sourced from PubChem (CID 117362828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).