7-iodo-1,3-benzothiazole-2-carbonitrile

C8H3IN2S — CID 135392461

IUPAC7-iodo-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cccc(I)c2s1
InChIInChI=1S/C8H3IN2S/c9-5-2-1-3-6-8(5)12-7(4-10)11-6/h1-3H
InChIKeyBGSTXVYHONQZNM-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.77
Rot. Bonds

About 7-iodo-1,3-benzothiazole-2-carbonitrile

7-iodo-1,3-benzothiazole-2-carbonitrile (PubChem CID 135392461) has the molecular formula C8H3IN2S and a molecular weight of 286.10 g/mol. Its IUPAC name is 7-iodo-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name7-iodo-1,3-benzothiazole-2-carbonitrile
PubChem CID135392461
Molecular FormulaC8H3IN2S
Molecular Weight286.10 g/mol
Exact Mass285.91
IUPAC Name7-iodo-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cccc(I)c2s1
InChIInChI=1S/C8H3IN2S/c9-5-2-1-3-6-8(5)12-7(4-10)11-6/h1-3H
InChIKeyBGSTXVYHONQZNM-UHFFFAOYSA-N
XLogP2.77
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 7-iodo-1,3-benzothiazole-2-carbonitrile (CID 135392461) is 7-iodo-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 7-iodo-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 7-iodo-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2cccc(I)c2s1.
What is the InChIKey of 7-iodo-1,3-benzothiazole-2-carbonitrile?
The InChIKey is BGSTXVYHONQZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3IN2S/c9-5-2-1-3-6-8(5)12-7(4-10)11-6/h1-3H.
What are the key properties of 7-iodo-1,3-benzothiazole-2-carbonitrile?
7-iodo-1,3-benzothiazole-2-carbonitrile has a molecular weight of 286.10 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 135392461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).