N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

C11H9BrN4O2S2 — CID 40729103

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCN(Cc1ccc(Br)s1)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN4O2S2/c1-14(6-7-2-3-8(12)20-7)9-10(16(17)18)15-4-5-19-11(15)13-9/h2-5H,6H2,1H3
InChIKeyPNXZDNBAHMYRES-UHFFFAOYSA-N
MW373.26 g/mol
LogP3.76
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 40729103) has the molecular formula C11H9BrN4O2S2 and a molecular weight of 373.26 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID40729103
Molecular FormulaC11H9BrN4O2S2
Molecular Weight373.26 g/mol
Exact Mass371.94
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCN(Cc1ccc(Br)s1)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN4O2S2/c1-14(6-7-2-3-8(12)20-7)9-10(16(17)18)15-4-5-19-11(15)13-9/h2-5H,6H2,1H3
InChIKeyPNXZDNBAHMYRES-UHFFFAOYSA-N
XLogP3.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 40729103) is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is CN(Cc1ccc(Br)s1)c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is PNXZDNBAHMYRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2S2/c1-14(6-7-2-3-8(12)20-7)9-10(16(17)18)15-4-5-19-11(15)13-9/h2-5H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 373.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 40729103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).