3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C19H20N2OS — CID 146405578

IUPAC3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(O)cc2CC1
InChIInChI=1S/C19H20N2OS/c1-13(15-3-5-19-18(11-15)20-12-23-19)21-8-6-14-2-4-17(22)10-16(14)7-9-21/h2-5,10-13,22H,6-9H2,1H3
InChIKeyIOTWZWQILWYXRH-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.16
Rot. Bonds2

About 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 146405578) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID146405578
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(O)cc2CC1
InChIInChI=1S/C19H20N2OS/c1-13(15-3-5-19-18(11-15)20-12-23-19)21-8-6-14-2-4-17(22)10-16(14)7-9-21/h2-5,10-13,22H,6-9H2,1H3
InChIKeyIOTWZWQILWYXRH-UHFFFAOYSA-N
XLogP4.16
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 146405578) is 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CC(c1ccc2scnc2c1)N1CCc2ccc(O)cc2CC1.
What is the InChIKey of 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is IOTWZWQILWYXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-13(15-3-5-19-18(11-15)20-12-23-19)21-8-6-14-2-4-17(22)10-16(14)7-9-21/h2-5,10-13,22H,6-9H2,1H3.
What are the key properties of 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 324.45 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 146405578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).