5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole

C14H12N2S — CID 174294761

IUPAC5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(C3=CC=CC=CN3)ccc2s1
InChIInChI=1S/C14H12N2S/c1-10-16-13-9-11(6-7-14(13)17-10)12-5-3-2-4-8-15-12/h2-9,15H,1H3
InChIKeyWMKOKONEVLXJAR-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.62
Rot. Bonds1

About 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole

5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole (PubChem CID 174294761) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole
PubChem CID174294761
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(C3=CC=CC=CN3)ccc2s1
InChIInChI=1S/C14H12N2S/c1-10-16-13-9-11(6-7-14(13)17-10)12-5-3-2-4-8-15-12/h2-9,15H,1H3
InChIKeyWMKOKONEVLXJAR-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 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole (CID 174294761) is 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole is Cc1nc2cc(C3=CC=CC=CN3)ccc2s1.
What is the InChIKey of 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole?
The InChIKey is WMKOKONEVLXJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-10-16-13-9-11(6-7-14(13)17-10)12-5-3-2-4-8-15-12/h2-9,15H,1H3.
What are the key properties of 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole?
5-(1H-azepin-2-yl)-2-methyl-1,3-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 5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 174294761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).