6-iodo-7-nitro-1,3-benzothiazole

C7H3IN2O2S — CID 101405062

IUPAC6-iodo-7-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(I)ccc2ncsc12
InChIInChI=1S/C7H3IN2O2S/c8-4-1-2-5-7(13-3-9-5)6(4)10(11)12/h1-3H
InChIKeyHFKJENJNUFOIJO-UHFFFAOYSA-N
MW306.08 g/mol
LogP2.81
Rot. Bonds1

About 6-iodo-7-nitro-1,3-benzothiazole

6-iodo-7-nitro-1,3-benzothiazole (PubChem CID 101405062) has the molecular formula C7H3IN2O2S and a molecular weight of 306.08 g/mol. Its IUPAC name is 6-iodo-7-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name6-iodo-7-nitro-1,3-benzothiazole
PubChem CID101405062
Molecular FormulaC7H3IN2O2S
Molecular Weight306.08 g/mol
Exact Mass305.90
IUPAC Name6-iodo-7-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(I)ccc2ncsc12
InChIInChI=1S/C7H3IN2O2S/c8-4-1-2-5-7(13-3-9-5)6(4)10(11)12/h1-3H
InChIKeyHFKJENJNUFOIJO-UHFFFAOYSA-N
XLogP2.81
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-iodo-5-nitroquinoline
CID 119093453
2-fluoro-4-iodo-3-nitropyridine
CID 130822930
7-iodo-8-nitroquinoline
CID 133062974
3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 113233630
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
6-bromo-1,3-benzothiazole;nitrobenzene
CID 160916234
7-methyl-1,3-benzothiazole-6-carbaldehyde
CID 166070015
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
4,6-diiodo-5-nitro-1-benzothiophene
CID 130805557
2-fluoro-4-iodo-3-nitrobenzoyl chloride
CID 171013171
thieno[3,2-g][1,3]benzothiazole
CID 45077418
7-iodo-2-methyl-3-nitro-1-benzothiophene
CID 130805542

Frequently Asked Questions

What is the IUPAC name of 6-iodo-7-nitro-1,3-benzothiazole?
The IUPAC name of 6-iodo-7-nitro-1,3-benzothiazole (CID 101405062) is 6-iodo-7-nitro-1,3-benzothiazole.
What is the SMILES notation for 6-iodo-7-nitro-1,3-benzothiazole?
The canonical SMILES for 6-iodo-7-nitro-1,3-benzothiazole is O=[N+]([O-])c1c(I)ccc2ncsc12.
What is the InChIKey of 6-iodo-7-nitro-1,3-benzothiazole?
The InChIKey is HFKJENJNUFOIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3IN2O2S/c8-4-1-2-5-7(13-3-9-5)6(4)10(11)12/h1-3H.
What are the key properties of 6-iodo-7-nitro-1,3-benzothiazole?
6-iodo-7-nitro-1,3-benzothiazole has a molecular weight of 306.08 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7-nitro-1,3-benzothiazole is sourced from PubChem (CID 101405062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).