N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

C13H11FN4O2S — CID 16780064

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCc1ccc(CNc2nc3sccn3c2[N+](=O)[O-])cc1F
InChIInChI=1S/C13H11FN4O2S/c1-8-2-3-9(6-10(8)14)7-15-11-12(18(19)20)17-4-5-21-13(17)16-11/h2-6,15H,7H2,1H3
InChIKeyHROYSTHMKFZHOX-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.36
Rot. Bonds4

About N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 16780064) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID16780064
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCc1ccc(CNc2nc3sccn3c2[N+](=O)[O-])cc1F
InChIInChI=1S/C13H11FN4O2S/c1-8-2-3-9(6-10(8)14)7-15-11-12(18(19)20)17-4-5-21-13(17)16-11/h2-6,15H,7H2,1H3
InChIKeyHROYSTHMKFZHOX-UHFFFAOYSA-N
XLogP3.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 16780064) is N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is Cc1ccc(CNc2nc3sccn3c2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is HROYSTHMKFZHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c1-8-2-3-9(6-10(8)14)7-15-11-12(18(19)20)17-4-5-21-13(17)16-11/h2-6,15H,7H2,1H3.
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 306.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 16780064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).