4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole

C11H7I2N3S — CID 154002822

IUPAC4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole
SMILESIC(I)c1cccc2[nH]c(-c3cscn3)nc12
InChIInChI=1S/C11H7I2N3S/c12-10(13)6-2-1-3-7-9(6)16-11(15-7)8-4-17-5-14-8/h1-5,10H,(H,15,16)
InChIKeyAYLVGVAOKOLPLP-UHFFFAOYSA-N
MW467.07 g/mol
LogP4.55
Rot. Bonds2

About 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole

4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole (PubChem CID 154002822) has the molecular formula C11H7I2N3S and a molecular weight of 467.07 g/mol. Its IUPAC name is 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole
PubChem CID154002822
Molecular FormulaC11H7I2N3S
Molecular Weight467.07 g/mol
Exact Mass466.85
IUPAC Name4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole
SMILESIC(I)c1cccc2[nH]c(-c3cscn3)nc12
InChIInChI=1S/C11H7I2N3S/c12-10(13)6-2-1-3-7-9(6)16-11(15-7)8-4-17-5-14-8/h1-5,10H,(H,15,16)
InChIKeyAYLVGVAOKOLPLP-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.07
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole (CID 154002822) is 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole is IC(I)c1cccc2[nH]c(-c3cscn3)nc12.
What is the InChIKey of 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole?
The InChIKey is AYLVGVAOKOLPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7I2N3S/c12-10(13)6-2-1-3-7-9(6)16-11(15-7)8-4-17-5-14-8/h1-5,10H,(H,15,16).
What are the key properties of 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole?
4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole has a molecular weight of 467.07 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diiodomethyl)-1H-benzimidazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 154002822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).