7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole

C14H12N2S — CID 174568356

IUPAC7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole
SMILESCc1nsc2c(C3=CC=CC=CN3)cccc12
InChIInChI=1S/C14H12N2S/c1-10-11-6-5-7-12(14(11)17-16-10)13-8-3-2-4-9-15-13/h2-9,15H,1H3
InChIKeyLTSOSUFVZLHWGZ-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.62
Rot. Bonds1

About 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole

7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole (PubChem CID 174568356) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole
PubChem CID174568356
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole
SMILESCc1nsc2c(C3=CC=CC=CN3)cccc12
InChIInChI=1S/C14H12N2S/c1-10-11-6-5-7-12(14(11)17-16-10)13-8-3-2-4-9-15-13/h2-9,15H,1H3
InChIKeyLTSOSUFVZLHWGZ-UHFFFAOYSA-N
XLogP3.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole?
The IUPAC name of 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole (CID 174568356) is 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole?
The canonical SMILES for 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole is Cc1nsc2c(C3=CC=CC=CN3)cccc12.
What is the InChIKey of 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole?
The InChIKey is LTSOSUFVZLHWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-10-11-6-5-7-12(14(11)17-16-10)13-8-3-2-4-9-15-13/h2-9,15H,1H3.
What are the key properties of 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole?
7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole has a molecular weight of 240.33 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-azepin-2-yl)-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 174568356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).