2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide

C22H17Br2N2OS+ — CID 163330893

IUPAC2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccccc1-c1nc(-c2ccc(Br)cc2)cs1)c1ccccc1
InChIInChI=1S/C22H16BrN2OS.BrH/c23-18-11-9-16(10-12-18)19-15-27-22(24-19)20-8-4-5-13-25(20)14-21(26)17-6-2-1-3-7-17;/h1-13,15H,14H2;1H/q+1;
InChIKeyZWMMXSQTVBMYCY-UHFFFAOYSA-N
MW517.27 g/mol
LogP5.99
Rot. Bonds5

About 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide

2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide (PubChem CID 163330893) has the molecular formula C22H17Br2N2OS+ and a molecular weight of 517.27 g/mol. Its IUPAC name is 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide.

Molecular Properties

Compound Name2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide
PubChem CID163330893
Molecular FormulaC22H17Br2N2OS+
Molecular Weight517.27 g/mol
Exact Mass514.94
IUPAC Name2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccccc1-c1nc(-c2ccc(Br)cc2)cs1)c1ccccc1
InChIInChI=1S/C22H16BrN2OS.BrH/c23-18-11-9-16(10-12-18)19-15-27-22(24-19)20-8-4-5-13-25(20)14-21(26)17-6-2-1-3-7-17;/h1-13,15H,14H2;1H/q+1;
InChIKeyZWMMXSQTVBMYCY-UHFFFAOYSA-N
XLogP5.99
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.27
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide?
The IUPAC name of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide (CID 163330893) is 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide.
What is the SMILES notation for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide?
The canonical SMILES for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide is Br.O=C(C[n+]1ccccc1-c1nc(-c2ccc(Br)cc2)cs1)c1ccccc1.
What is the InChIKey of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide?
The InChIKey is ZWMMXSQTVBMYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN2OS.BrH/c23-18-11-9-16(10-12-18)19-15-27-22(24-19)20-8-4-5-13-25(20)14-21(26)17-6-2-1-3-7-17;/h1-13,15H,14H2;1H/q+1;.
What are the key properties of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide?
2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide has a molecular weight of 517.27 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide is sourced from PubChem (CID 163330893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).