4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one

C11H10BrN3O3S — CID 106382154

IUPAC4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCc1cc(NCc2csc(=O)[nH]2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O3S/c1-6-2-9(8(12)3-10(6)15(17)18)13-4-7-5-19-11(16)14-7/h2-3,5,13H,4H2,1H3,(H,14,16)
InChIKeyGZILGXAOKLTCOL-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.03
Rot. Bonds4

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

4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382154) has the molecular formula C11H10BrN3O3S and a molecular weight of 344.19 g/mol. Its IUPAC name is 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382154
Molecular FormulaC11H10BrN3O3S
Molecular Weight344.19 g/mol
Exact Mass342.96
IUPAC Name4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCc1cc(NCc2csc(=O)[nH]2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O3S/c1-6-2-9(8(12)3-10(6)15(17)18)13-4-7-5-19-11(16)14-7/h2-3,5,13H,4H2,1H3,(H,14,16)
InChIKeyGZILGXAOKLTCOL-UHFFFAOYSA-N
XLogP3.03
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
CID 114048079
4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382074
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775116
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380464
N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 103775110
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
CID 104814810
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one (CID 106382154) is 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one is Cc1cc(NCc2csc(=O)[nH]2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is GZILGXAOKLTCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S/c1-6-2-9(8(12)3-10(6)15(17)18)13-4-7-5-19-11(16)14-7/h2-3,5,13H,4H2,1H3,(H,14,16).
What are the key properties of 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 344.19 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).