4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine

C8H7IN2O2S — CID 135923355

IUPAC4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESC/N=C1\NS(=O)(=O)c2cccc(I)c21
InChIInChI=1S/C8H7IN2O2S/c1-10-8-7-5(9)3-2-4-6(7)14(12,13)11-8/h2-4H,1H3,(H,10,11)
InChIKeyRHVSESYQGOHUBV-UHFFFAOYSA-N
MW322.13 g/mol
LogP0.96
Rot. Bonds

About 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine

4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135923355) has the molecular formula C8H7IN2O2S and a molecular weight of 322.13 g/mol. Its IUPAC name is 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135923355
Molecular FormulaC8H7IN2O2S
Molecular Weight322.13 g/mol
Exact Mass321.93
IUPAC Name4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESC/N=C1\NS(=O)(=O)c2cccc(I)c21
InChIInChI=1S/C8H7IN2O2S/c1-10-8-7-5(9)3-2-4-6(7)14(12,13)11-8/h2-4H,1H3,(H,10,11)
InChIKeyRHVSESYQGOHUBV-UHFFFAOYSA-N
XLogP0.96
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 91474552
5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 156900796
2-(2,6-diiodophenyl)-1,3-diiodobenzene
CID 91384938
1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 11770128
N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 150387019
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
5-(4-aminophenyl)-6-methylimino-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
CID 175467810
6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
CID 175936245
4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 14984045
1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
CID 135665519
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid
CID 135399643

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135923355) is 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine is C/N=C1\NS(=O)(=O)c2cccc(I)c21.
What is the InChIKey of 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is RHVSESYQGOHUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O2S/c1-10-8-7-5(9)3-2-4-6(7)14(12,13)11-8/h2-4H,1H3,(H,10,11).
What are the key properties of 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine?
4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 322.13 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135923355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).