3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one

C12H11BrN2O3S — CID 115557891

IUPAC3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(Br)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C12H11BrN2O3S/c1-7-8(2)19-12(16)14(7)6-9-3-4-10(13)11(5-9)15(17)18/h3-5H,6H2,1-2H3
InChIKeyAHTCINMFEYZAHZ-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.25
Rot. Bonds3

About 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one

3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 115557891) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID115557891
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(Br)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C12H11BrN2O3S/c1-7-8(2)19-12(16)14(7)6-9-3-4-10(13)11(5-9)15(17)18/h3-5H,6H2,1-2H3
InChIKeyAHTCINMFEYZAHZ-UHFFFAOYSA-N
XLogP3.25
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 115557925
2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114395531
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 115557909
1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 113335320
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 115557891) is 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(Cc2ccc(Br)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is AHTCINMFEYZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-7-8(2)19-12(16)14(7)6-9-3-4-10(13)11(5-9)15(17)18/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 343.20 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 115557891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).