4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one

C12H12Br2N2OS — CID 106379927

IUPAC4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)c1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br2N2OS/c1-7(10-3-2-8(13)4-11(10)14)15-5-9-6-18-12(17)16-9/h2-4,6-7,15H,5H2,1H3,(H,16,17)
InChIKeyISSSCPMRVCABDG-UHFFFAOYSA-N
MW392.12 g/mol
LogP3.81
Rot. Bonds4

About 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379927) has the molecular formula C12H12Br2N2OS and a molecular weight of 392.12 g/mol. Its IUPAC name is 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379927
Molecular FormulaC12H12Br2N2OS
Molecular Weight392.12 g/mol
Exact Mass389.90
IUPAC Name4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)c1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br2N2OS/c1-7(10-3-2-8(13)4-11(10)14)15-5-9-6-18-12(17)16-9/h2-4,6-7,15H,5H2,1H3,(H,16,17)
InChIKeyISSSCPMRVCABDG-UHFFFAOYSA-N
XLogP3.81
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(2-hydroxyphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181361
4-[[1-(2,5-difluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380489
4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181251
4-[[1-(2,5-dichlorothiophen-3-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181273
4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380341
2,4-dibromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 113341895
1-(2,4-dibromophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61282639
4-[(3-methylbutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380474
N-[(3-bromophenyl)methyl]-1-(2,4-dibromophenyl)ethanamine
CID 55191985
4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380156
4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380378
4-[[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380495

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106379927) is 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is CC(NCc1csc(=O)[nH]1)c1ccc(Br)cc1Br.
What is the InChIKey of 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ISSSCPMRVCABDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2OS/c1-7(10-3-2-8(13)4-11(10)14)15-5-9-6-18-12(17)16-9/h2-4,6-7,15H,5H2,1H3,(H,16,17).
What are the key properties of 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 392.12 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).