7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole

C14H14N2OS — CID 117399672

IUPAC7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2cccc(C3(N=C=O)CCCC3)c2s1
InChIInChI=1S/C14H14N2OS/c1-10-16-12-6-4-5-11(13(12)18-10)14(15-9-17)7-2-3-8-14/h4-6H,2-3,7-8H2,1H3
InChIKeyZQWGQSGCAVKMHR-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.71
Rot. Bonds2

About 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole

7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole (PubChem CID 117399672) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
PubChem CID117399672
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2cccc(C3(N=C=O)CCCC3)c2s1
InChIInChI=1S/C14H14N2OS/c1-10-16-12-6-4-5-11(13(12)18-10)14(15-9-17)7-2-3-8-14/h4-6H,2-3,7-8H2,1H3
InChIKeyZQWGQSGCAVKMHR-UHFFFAOYSA-N
XLogP3.71
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.71
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 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole?
The IUPAC name of 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole (CID 117399672) is 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole?
The canonical SMILES for 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole is Cc1nc2cccc(C3(N=C=O)CCCC3)c2s1.
What is the InChIKey of 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole?
The InChIKey is ZQWGQSGCAVKMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10-16-12-6-4-5-11(13(12)18-10)14(15-9-17)7-2-3-8-14/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole?
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole has a molecular weight of 258.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 117399672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).