5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine

C10H9N3O2S — CID 22667756

IUPAC5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C10H9N3O2S/c11-10-12-6-9(16-10)5-7-1-3-8(4-2-7)13(14)15/h1-4,6H,5H2,(H2,11,12)
InChIKeyAXKCGSYWZUULOS-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.22
Rot. Bonds3

About 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine

5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 22667756) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine
PubChem CID22667756
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C10H9N3O2S/c11-10-12-6-9(16-10)5-7-1-3-8(4-2-7)13(14)15/h1-4,6H,5H2,(H2,11,12)
InChIKeyAXKCGSYWZUULOS-UHFFFAOYSA-N
XLogP2.22
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine (CID 22667756) is 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine is Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is AXKCGSYWZUULOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c11-10-12-6-9(16-10)5-7-1-3-8(4-2-7)13(14)15/h1-4,6H,5H2,(H2,11,12).
What are the key properties of 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine?
5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 235.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 22667756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).