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

C14H11N3O3S — CID 4976351

IUPACN-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNc3nccs3)o2)cc1
InChIInChI=1S/C14H11N3O3S/c18-17(19)11-3-1-10(2-4-11)13-6-5-12(20-13)9-16-14-15-7-8-21-14/h1-8H,9H2,(H,15,16)
InChIKeyAKBWNZAKGXQDKY-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.92
Rot. Bonds5

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

N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 4976351) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine
PubChem CID4976351
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC NameN-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNc3nccs3)o2)cc1
InChIInChI=1S/C14H11N3O3S/c18-17(19)11-3-1-10(2-4-11)13-6-5-12(20-13)9-16-14-15-7-8-21-14/h1-8H,9H2,(H,15,16)
InChIKeyAKBWNZAKGXQDKY-UHFFFAOYSA-N
XLogP3.92
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.92
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-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine (CID 4976351) is N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2ccc(CNc3nccs3)o2)cc1.
What is the InChIKey of N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is AKBWNZAKGXQDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-17(19)11-3-1-10(2-4-11)13-6-5-12(20-13)9-16-14-15-7-8-21-14/h1-8H,9H2,(H,15,16).
What are the key properties of N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine?
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 301.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 4976351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).