N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide

C19H19BrN2OS2 — CID 112761890

IUPACN-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
SMILESCC(NC(=O)c1ccccc1CSC1=NCCS1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2OS2/c1-13(14-6-8-16(20)9-7-14)22-18(23)17-5-3-2-4-15(17)12-25-19-21-10-11-24-19/h2-9,13H,10-12H2,1H3,(H,22,23)
InChIKeyRSDBTHJJBGNHIX-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.28
Rot. Bonds5

About N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide

N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide (PubChem CID 112761890) has the molecular formula C19H19BrN2OS2 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
PubChem CID112761890
Molecular FormulaC19H19BrN2OS2
Molecular Weight435.41 g/mol
Exact Mass434.01
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
SMILESCC(NC(=O)c1ccccc1CSC1=NCCS1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2OS2/c1-13(14-6-8-16(20)9-7-14)22-18(23)17-5-3-2-4-15(17)12-25-19-21-10-11-24-19/h2-9,13H,10-12H2,1H3,(H,22,23)
InChIKeyRSDBTHJJBGNHIX-UHFFFAOYSA-N
XLogP5.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(1-naphthalen-2-ylethyl)benzamide
CID 112762273
N-[1-(2,4-dichlorophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112793420
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 9408758
N-(3-bromophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8713840
N-[2-(diethylamino)-2-phenylethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112765000
N-[2-(4-chlorophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112789136
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805172
2-(ethylsulfanylmethyl)-N-[(1R)-1-phenylethyl]benzamide
CID 167985714
2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]benzoic acid
CID 81356390
(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8961251
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[3-(N-ethylanilino)propyl]benzamide
CID 112809982
N-[1-(4-bromophenyl)ethyl]-2-iodobenzamide
CID 42906427

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide (CID 112761890) is N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide is CC(NC(=O)c1ccccc1CSC1=NCCS1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide?
The InChIKey is RSDBTHJJBGNHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2OS2/c1-13(14-6-8-16(20)9-7-14)22-18(23)17-5-3-2-4-15(17)12-25-19-21-10-11-24-19/h2-9,13H,10-12H2,1H3,(H,22,23).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide?
N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide has a molecular weight of 435.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 112761890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).