2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole

C11H8N4O2S2 — CID 22132870

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole
SMILESCc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)[nH]c2c1
InChIInChI=1S/C11H8N4O2S2/c1-6-2-3-7-8(4-6)14-10(13-7)19-11-12-5-9(18-11)15(16)17/h2-5H,1H3,(H,13,14)
InChIKeyLMUPPEHEEWLMMV-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.39
Rot. Bonds3

About 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole (PubChem CID 22132870) has the molecular formula C11H8N4O2S2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole
PubChem CID22132870
Molecular FormulaC11H8N4O2S2
Molecular Weight292.35 g/mol
Exact Mass292.01
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole
SMILESCc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)[nH]c2c1
InChIInChI=1S/C11H8N4O2S2/c1-6-2-3-7-8(4-6)14-10(13-7)19-11-12-5-9(18-11)15(16)17/h2-5H,1H3,(H,13,14)
InChIKeyLMUPPEHEEWLMMV-UHFFFAOYSA-N
XLogP3.39
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.39
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-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole (CID 22132870) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole is Cc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole?
The InChIKey is LMUPPEHEEWLMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S2/c1-6-2-3-7-8(4-6)14-10(13-7)19-11-12-5-9(18-11)15(16)17/h2-5H,1H3,(H,13,14).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole has a molecular weight of 292.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 22132870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).