3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium

C14H15BrNS+ — CID 2319729

IUPAC3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium
SMILESBrc1ccc(-c2csc3[n+]2CCCCC3)cc1
InChIInChI=1S/C14H15BrNS/c15-12-7-5-11(6-8-12)13-10-17-14-4-2-1-3-9-16(13)14/h5-8,10H,1-4,9H2/q+1
InChIKeyPMXQYLZSJZTRDF-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.19
Rot. Bonds1

About 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium

3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium (PubChem CID 2319729) has the molecular formula C14H15BrNS+ and a molecular weight of 309.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium.

Molecular Properties

Compound Name3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium
PubChem CID2319729
Molecular FormulaC14H15BrNS+
Molecular Weight309.25 g/mol
Exact Mass308.01
IUPAC Name3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium
SMILESBrc1ccc(-c2csc3[n+]2CCCCC3)cc1
InChIInChI=1S/C14H15BrNS/c15-12-7-5-11(6-8-12)13-10-17-14-4-2-1-3-9-16(13)14/h5-8,10H,1-4,9H2/q+1
InChIKeyPMXQYLZSJZTRDF-UHFFFAOYSA-N
XLogP4.19
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium?
The IUPAC name of 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium (CID 2319729) is 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium.
What is the SMILES notation for 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium?
The canonical SMILES for 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium is Brc1ccc(-c2csc3[n+]2CCCCC3)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium?
The InChIKey is PMXQYLZSJZTRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrNS/c15-12-7-5-11(6-8-12)13-10-17-14-4-2-1-3-9-16(13)14/h5-8,10H,1-4,9H2/q+1.
What are the key properties of 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium?
3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium has a molecular weight of 309.25 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a]azepin-4-ium is sourced from PubChem (CID 2319729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).