2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide

C18H18BrN2OS- — CID 21179437

IUPAC2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide
SMILESO=C(CN(Cc1ccccc1)C1=NCCS1)c1ccccc1.[Br-]
InChIInChI=1S/C18H18N2OS.BrH/c21-17(16-9-5-2-6-10-16)14-20(18-19-11-12-22-18)13-15-7-3-1-4-8-15;/h1-10H,11-14H2;1H/p-1
InChIKeyQHXBKBJSLBNVAI-UHFFFAOYSA-M
MW390.33 g/mol
LogP0.48
Rot. Bonds5

About 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide

2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide (PubChem CID 21179437) has the molecular formula C18H18BrN2OS- and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide
PubChem CID21179437
Molecular FormulaC18H18BrN2OS-
Molecular Weight390.33 g/mol
Exact Mass389.03
IUPAC Name2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide
SMILESO=C(CN(Cc1ccccc1)C1=NCCS1)c1ccccc1.[Br-]
InChIInChI=1S/C18H18N2OS.BrH/c21-17(16-9-5-2-6-10-16)14-20(18-19-11-12-22-18)13-15-7-3-1-4-8-15;/h1-10H,11-14H2;1H/p-1
InChIKeyQHXBKBJSLBNVAI-UHFFFAOYSA-M
XLogP0.48
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide?
The IUPAC name of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide (CID 21179437) is 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide.
What is the SMILES notation for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide?
The canonical SMILES for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide is O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccccc1.[Br-].
What is the InChIKey of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide?
The InChIKey is QHXBKBJSLBNVAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2OS.BrH/c21-17(16-9-5-2-6-10-16)14-20(18-19-11-12-22-18)13-15-7-3-1-4-8-15;/h1-10H,11-14H2;1H/p-1.
What are the key properties of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide?
2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide has a molecular weight of 390.33 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide is sourced from PubChem (CID 21179437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).