2-iodo-1-methyl-5-nitro-2,1-benzothiazole

C8H7IN2O2S — CID 134938491

IUPAC2-iodo-1-methyl-5-nitro-2,1-benzothiazole
SMILESCN1c2ccc([N+](=O)[O-])cc2C=S1I
InChIInChI=1S/C8H7IN2O2S/c1-10-8-3-2-7(11(12)13)4-6(8)5-14(10)9/h2-5H,1H3
InChIKeyGEFUXASMPXRJNT-UHFFFAOYSA-N
MW322.13 g/mol
LogP2.73
Rot. Bonds1

About 2-iodo-1-methyl-5-nitro-2,1-benzothiazole

2-iodo-1-methyl-5-nitro-2,1-benzothiazole (PubChem CID 134938491) has the molecular formula C8H7IN2O2S and a molecular weight of 322.13 g/mol. Its IUPAC name is 2-iodo-1-methyl-5-nitro-2,1-benzothiazole.

Molecular Properties

Compound Name2-iodo-1-methyl-5-nitro-2,1-benzothiazole
PubChem CID134938491
Molecular FormulaC8H7IN2O2S
Molecular Weight322.13 g/mol
Exact Mass321.93
IUPAC Name2-iodo-1-methyl-5-nitro-2,1-benzothiazole
SMILESCN1c2ccc([N+](=O)[O-])cc2C=S1I
InChIInChI=1S/C8H7IN2O2S/c1-10-8-3-2-7(11(12)13)4-6(8)5-14(10)9/h2-5H,1H3
InChIKeyGEFUXASMPXRJNT-UHFFFAOYSA-N
XLogP2.73
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-iodo-1-methyl-5-nitro-2,1-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-iodo-2,2-dimethyl-6-nitroquinoline
CID 174515968
1-methyl-6-nitro-2H-quinolin-3-ol
CID 175932717
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
5,10-dimethyl-2,8-dinitrophenophosphazinine
CID 71370251
1-methyl-6-nitro-2,3-dihydroindazole
CID 67278398
(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
CID 7360618
7-chloro-10-methyl-2-nitrophenothiazine
CID 12726103
9,9,10-trimethyl-2-nitroacridine
CID 53253608
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-methylsulfonyl-5-nitro-2,3-dihydroindole
CID 2918213
N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 59144090
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methyl-5-nitro-2,1-benzothiazole?
The IUPAC name of 2-iodo-1-methyl-5-nitro-2,1-benzothiazole (CID 134938491) is 2-iodo-1-methyl-5-nitro-2,1-benzothiazole.
What is the SMILES notation for 2-iodo-1-methyl-5-nitro-2,1-benzothiazole?
The canonical SMILES for 2-iodo-1-methyl-5-nitro-2,1-benzothiazole is CN1c2ccc([N+](=O)[O-])cc2C=S1I.
What is the InChIKey of 2-iodo-1-methyl-5-nitro-2,1-benzothiazole?
The InChIKey is GEFUXASMPXRJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O2S/c1-10-8-3-2-7(11(12)13)4-6(8)5-14(10)9/h2-5H,1H3.
What are the key properties of 2-iodo-1-methyl-5-nitro-2,1-benzothiazole?
2-iodo-1-methyl-5-nitro-2,1-benzothiazole has a molecular weight of 322.13 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methyl-5-nitro-2,1-benzothiazole is sourced from PubChem (CID 134938491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).