2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide

C19H21BrN2OS — CID 12006283

IUPAC2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CN(Cc2ccccc2)C2=NCCS2)cc1
InChIInChI=1S/C19H20N2OS.BrH/c1-15-7-9-17(10-8-15)18(22)14-21(19-20-11-12-23-19)13-16-5-3-2-4-6-16;/h2-10H,11-14H2,1H3;1H
InChIKeyLVUOAEWHESMNEP-UHFFFAOYSA-N
MW405.36 g/mol
LogP4.36
Rot. Bonds5

About 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide

2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 12006283) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID12006283
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC Name2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CN(Cc2ccccc2)C2=NCCS2)cc1
InChIInChI=1S/C19H20N2OS.BrH/c1-15-7-9-17(10-8-15)18(22)14-21(19-20-11-12-23-19)13-16-5-3-2-4-6-16;/h2-10H,11-14H2,1H3;1H
InChIKeyLVUOAEWHESMNEP-UHFFFAOYSA-N
XLogP4.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 54.36
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-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide (CID 12006283) is 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide is Br.Cc1ccc(C(=O)CN(Cc2ccccc2)C2=NCCS2)cc1.
What is the InChIKey of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is LVUOAEWHESMNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS.BrH/c1-15-7-9-17(10-8-15)18(22)14-21(19-20-11-12-23-19)13-16-5-3-2-4-6-16;/h2-10H,11-14H2,1H3;1H.
What are the key properties of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide?
2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 405.36 g/mol, XLogP of 4.36, 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-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 12006283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).