4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine

C12H9N3O3S — CID 86753555

IUPAC4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine
SMILESCc1oc2c([N+](=O)[O-])cccc2c1-c1csc(N)n1
InChIInChI=1S/C12H9N3O3S/c1-6-10(8-5-19-12(13)14-8)7-3-2-4-9(15(16)17)11(7)18-6/h2-5H,1H3,(H2,13,14)
InChIKeyCOAVUVODDNAENG-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.36
Rot. Bonds2

About 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine

4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine (PubChem CID 86753555) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine
PubChem CID86753555
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine
SMILESCc1oc2c([N+](=O)[O-])cccc2c1-c1csc(N)n1
InChIInChI=1S/C12H9N3O3S/c1-6-10(8-5-19-12(13)14-8)7-3-2-4-9(15(16)17)11(7)18-6/h2-5H,1H3,(H2,13,14)
InChIKeyCOAVUVODDNAENG-UHFFFAOYSA-N
XLogP3.36
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
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 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine (CID 86753555) is 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine is Cc1oc2c([N+](=O)[O-])cccc2c1-c1csc(N)n1.
What is the InChIKey of 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine?
The InChIKey is COAVUVODDNAENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c1-6-10(8-5-19-12(13)14-8)7-3-2-4-9(15(16)17)11(7)18-6/h2-5H,1H3,(H2,13,14).
What are the key properties of 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine?
4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine has a molecular weight of 275.29 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 86753555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).