2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline

C9H7N3O2S2 — CID 80885581

IUPAC2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESNc1cccc(Sc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O2S2/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H,10H2
InChIKeyWAJITFMZVWFJCB-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.78
Rot. Bonds3

About 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline

2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline (PubChem CID 80885581) has the molecular formula C9H7N3O2S2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
PubChem CID80885581
Molecular FormulaC9H7N3O2S2
Molecular Weight253.31 g/mol
Exact Mass253.00
IUPAC Name2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESNc1cccc(Sc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O2S2/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H,10H2
InChIKeyWAJITFMZVWFJCB-UHFFFAOYSA-N
XLogP2.78
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline?
The IUPAC name of 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline (CID 80885581) is 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline is Nc1cccc(Sc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline?
The InChIKey is WAJITFMZVWFJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S2/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H,10H2.
What are the key properties of 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline?
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline has a molecular weight of 253.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 80885581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).