5-(3-nitrophenyl)-1,3-thiazole

C9H6N2O2S — CID 10878300

IUPAC5-(3-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(-c2cncs2)c1
InChIInChI=1S/C9H6N2O2S/c12-11(13)8-3-1-2-7(4-8)9-5-10-6-14-9/h1-6H
InChIKeyRJEDZWJSLKNZRU-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.72
Rot. Bonds2

About 5-(3-nitrophenyl)-1,3-thiazole

5-(3-nitrophenyl)-1,3-thiazole (PubChem CID 10878300) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(3-nitrophenyl)-1,3-thiazole
PubChem CID10878300
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name5-(3-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(-c2cncs2)c1
InChIInChI=1S/C9H6N2O2S/c12-11(13)8-3-1-2-7(4-8)9-5-10-6-14-9/h1-6H
InChIKeyRJEDZWJSLKNZRU-UHFFFAOYSA-N
XLogP2.72
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 5-(3-nitrophenyl)-1,3-thiazole (CID 10878300) is 5-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 5-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 5-(3-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1cccc(-c2cncs2)c1.
What is the InChIKey of 5-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is RJEDZWJSLKNZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c12-11(13)8-3-1-2-7(4-8)9-5-10-6-14-9/h1-6H.
What are the key properties of 5-(3-nitrophenyl)-1,3-thiazole?
5-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 206.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 10878300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).