2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

C13H13ClN2S — CID 10244587

IUPAC2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESClc1ccc(-c2nc3c(s2)NCCCC3)cc1
InChIInChI=1S/C13H13ClN2S/c14-10-6-4-9(5-7-10)12-16-11-3-1-2-8-15-13(11)17-12/h4-7,15H,1-3,8H2
InChIKeyFDEZGBAUNDBWDV-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.21
Rot. Bonds1

About 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (PubChem CID 10244587) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
PubChem CID10244587
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESClc1ccc(-c2nc3c(s2)NCCCC3)cc1
InChIInChI=1S/C13H13ClN2S/c14-10-6-4-9(5-7-10)12-16-11-3-1-2-8-15-13(11)17-12/h4-7,15H,1-3,8H2
InChIKeyFDEZGBAUNDBWDV-UHFFFAOYSA-N
XLogP4.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The IUPAC name of 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (CID 10244587) is 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.
What is the SMILES notation for 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The canonical SMILES for 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is Clc1ccc(-c2nc3c(s2)NCCCC3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The InChIKey is FDEZGBAUNDBWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c14-10-6-4-9(5-7-10)12-16-11-3-1-2-8-15-13(11)17-12/h4-7,15H,1-3,8H2.
What are the key properties of 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine has a molecular weight of 264.78 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is sourced from PubChem (CID 10244587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).