3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C21H15IN2O2S — CID 87394940

IUPAC3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(NC(=O)c3cccc(-c4ccccc4I)c3)sc2c1
InChIInChI=1S/C21H15IN2O2S/c1-26-15-9-10-18-19(12-15)27-21(23-18)24-20(25)14-6-4-5-13(11-14)16-7-2-3-8-17(16)22/h2-12H,1H3,(H,23,24,25)
InChIKeyXIEXGUZAIIHESR-UHFFFAOYSA-N
MW486.33 g/mol
LogP5.83
Rot. Bonds4

About 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 87394940) has the molecular formula C21H15IN2O2S and a molecular weight of 486.33 g/mol. Its IUPAC name is 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID87394940
Molecular FormulaC21H15IN2O2S
Molecular Weight486.33 g/mol
Exact Mass485.99
IUPAC Name3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(NC(=O)c3cccc(-c4ccccc4I)c3)sc2c1
InChIInChI=1S/C21H15IN2O2S/c1-26-15-9-10-18-19(12-15)27-21(23-18)24-20(25)14-6-4-5-13(11-14)16-7-2-3-8-17(16)22/h2-12H,1H3,(H,23,24,25)
InChIKeyXIEXGUZAIIHESR-UHFFFAOYSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide
CID 173070975
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
2-benzamido-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871469
3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 110876919
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
2,6-difluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 741712
4-fluoro-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87059661
2-(2-iodophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 38878359
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 141404448

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 87394940) is 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2nc(NC(=O)c3cccc(-c4ccccc4I)c3)sc2c1.
What is the InChIKey of 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XIEXGUZAIIHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2O2S/c1-26-15-9-10-18-19(12-15)27-21(23-18)24-20(25)14-6-4-5-13(11-14)16-7-2-3-8-17(16)22/h2-12H,1H3,(H,23,24,25).
What are the key properties of 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 486.33 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 87394940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).