2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole

C23H13N5O2S2 — CID 141098907

IUPAC2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2nccs2)c(-c2nc3ccccc3[nH]2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H13N5O2S2/c29-28(30)17-10-9-13(22-24-11-12-31-22)19(21-25-14-5-1-2-6-15(14)26-21)20(17)23-27-16-7-3-4-8-18(16)32-23/h1-12H,(H,25,26)
InChIKeyVKQAQNRNNSGWPK-UHFFFAOYSA-N
MW455.52 g/mol
LogP6.54
Rot. Bonds4

About 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole

2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 141098907) has the molecular formula C23H13N5O2S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID141098907
Molecular FormulaC23H13N5O2S2
Molecular Weight455.52 g/mol
Exact Mass455.05
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-c2nccs2)c(-c2nc3ccccc3[nH]2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H13N5O2S2/c29-28(30)17-10-9-13(22-24-11-12-31-22)19(21-25-14-5-1-2-6-15(14)26-21)20(17)23-27-16-7-3-4-8-18(16)32-23/h1-12H,(H,25,26)
InChIKeyVKQAQNRNNSGWPK-UHFFFAOYSA-N
XLogP6.54
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole (CID 141098907) is 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(-c2nccs2)c(-c2nc3ccccc3[nH]2)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is VKQAQNRNNSGWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N5O2S2/c29-28(30)17-10-9-13(22-24-11-12-31-22)19(21-25-14-5-1-2-6-15(14)26-21)20(17)23-27-16-7-3-4-8-18(16)32-23/h1-12H,(H,25,26).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole?
2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 455.52 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-6-nitro-3-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 141098907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).