N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide

C16H13IN2O2S — CID 5186892

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1
InChIInChI=1S/C16H13IN2O2S/c1-2-21-12-7-8-13-14(9-12)22-16(18-13)19-15(20)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,18,19,20)
InChIKeyBJHVVHNYQNDBOW-UHFFFAOYSA-N
MW424.26 g/mol
LogP4.55
Rot. Bonds4

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide (PubChem CID 5186892) has the molecular formula C16H13IN2O2S and a molecular weight of 424.26 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
PubChem CID5186892
Molecular FormulaC16H13IN2O2S
Molecular Weight424.26 g/mol
Exact Mass423.97
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1
InChIInChI=1S/C16H13IN2O2S/c1-2-21-12-7-8-13-14(9-12)22-16(18-13)19-15(20)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,18,19,20)
InChIKeyBJHVVHNYQNDBOW-UHFFFAOYSA-N
XLogP4.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 54.55
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

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxybenzamide
CID 39951417
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 27283138
4-(difluoromethylsulfonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 35996706
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7543004
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 141404414
6-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 78859276

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide (CID 5186892) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide is CCOc1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide?
The InChIKey is BJHVVHNYQNDBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O2S/c1-2-21-12-7-8-13-14(9-12)22-16(18-13)19-15(20)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,18,19,20).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide has a molecular weight of 424.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide is sourced from PubChem (CID 5186892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).