5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline

C12H8N4O2S — CID 65335840

IUPAC5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline
SMILESNc1cc([N+](=O)[O-])ccc1-c1nc2cccnc2s1
InChIInChI=1S/C12H8N4O2S/c13-9-6-7(16(17)18)3-4-8(9)11-15-10-2-1-5-14-12(10)19-11/h1-6H,13H2
InChIKeySZSGDXPEIHIMFB-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.85
Rot. Bonds2

About 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline

5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline (PubChem CID 65335840) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline.

Molecular Properties

Compound Name5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline
PubChem CID65335840
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline
SMILESNc1cc([N+](=O)[O-])ccc1-c1nc2cccnc2s1
InChIInChI=1S/C12H8N4O2S/c13-9-6-7(16(17)18)3-4-8(9)11-15-10-2-1-5-14-12(10)19-11/h1-6H,13H2
InChIKeySZSGDXPEIHIMFB-UHFFFAOYSA-N
XLogP2.85
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline?
The IUPAC name of 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline (CID 65335840) is 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline.
What is the SMILES notation for 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline?
The canonical SMILES for 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline is Nc1cc([N+](=O)[O-])ccc1-c1nc2cccnc2s1.
What is the InChIKey of 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline?
The InChIKey is SZSGDXPEIHIMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c13-9-6-7(16(17)18)3-4-8(9)11-15-10-2-1-5-14-12(10)19-11/h1-6H,13H2.
What are the key properties of 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline?
5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline has a molecular weight of 272.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline is sourced from PubChem (CID 65335840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).