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

C10H8BrN3O3S — CID 103775094

IUPAC4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccc(Br)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C10H8BrN3O3S/c11-6-1-2-8(9(3-6)14(16)17)12-4-7-5-18-10(15)13-7/h1-3,5,12H,4H2,(H,13,15)
InChIKeyLOSJEOPTXQRUFG-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.72
Rot. Bonds4

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

4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 103775094) has the molecular formula C10H8BrN3O3S and a molecular weight of 330.16 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID103775094
Molecular FormulaC10H8BrN3O3S
Molecular Weight330.16 g/mol
Exact Mass328.95
IUPAC Name4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccc(Br)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C10H8BrN3O3S/c11-6-1-2-8(9(3-6)14(16)17)12-4-7-5-18-10(15)13-7/h1-3,5,12H,4H2,(H,13,15)
InChIKeyLOSJEOPTXQRUFG-UHFFFAOYSA-N
XLogP2.72
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.72
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-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775116
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 103775110
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382074
4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381959
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
CID 43426520
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (CID 103775094) is 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNc2ccc(Br)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LOSJEOPTXQRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3S/c11-6-1-2-8(9(3-6)14(16)17)12-4-7-5-18-10(15)13-7/h1-3,5,12H,4H2,(H,13,15).
What are the key properties of 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 330.16 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 103775094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).