2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole

C10H6N4O2S2 — CID 584214

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2nc3ccccc3[nH]2)s1
InChIInChI=1S/C10H6N4O2S2/c15-14(16)8-5-11-10(17-8)18-9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H,12,13)
InChIKeyXVEYPPFNMGAYCA-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.08
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole

2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole (PubChem CID 584214) has the molecular formula C10H6N4O2S2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole
PubChem CID584214
Molecular FormulaC10H6N4O2S2
Molecular Weight278.32 g/mol
Exact Mass277.99
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2nc3ccccc3[nH]2)s1
InChIInChI=1S/C10H6N4O2S2/c15-14(16)8-5-11-10(17-8)18-9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H,12,13)
InChIKeyXVEYPPFNMGAYCA-UHFFFAOYSA-N
XLogP3.08
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole (CID 584214) is 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole is O=[N+]([O-])c1cnc(Sc2nc3ccccc3[nH]2)s1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole?
The InChIKey is XVEYPPFNMGAYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2S2/c15-14(16)8-5-11-10(17-8)18-9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H,12,13).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole?
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole has a molecular weight of 278.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitro-1,3-thiazole is sourced from PubChem (CID 584214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).