[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium

C23H20IN2O3S+ — CID 87394674

IUPAC[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1
InChIInChI=1S/C23H19IN2O3S/c1-2-28-15-29-19-12-13-20-21(14-19)30-23(25-20)26-22(27)16-8-10-18(11-9-16)24-17-6-4-3-5-7-17/h3-14H,2,15H2,1H3/p+1
InChIKeyICMDFEMDLKWVHP-UHFFFAOYSA-O
MW531.40 g/mol
LogP2.05
Rot. Bonds8

About [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium

[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium (PubChem CID 87394674) has the molecular formula C23H20IN2O3S+ and a molecular weight of 531.40 g/mol. Its IUPAC name is [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium.

Molecular Properties

Compound Name[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium
PubChem CID87394674
Molecular FormulaC23H20IN2O3S+
Molecular Weight531.40 g/mol
Exact Mass531.02
IUPAC Name[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1
InChIInChI=1S/C23H19IN2O3S/c1-2-28-15-29-19-12-13-20-21(14-19)30-23(25-20)26-22(27)16-8-10-18(11-9-16)24-17-6-4-3-5-7-17/h3-14H,2,15H2,1H3/p+1
InChIKeyICMDFEMDLKWVHP-UHFFFAOYSA-O
XLogP2.05
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 91239635
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-(4-methoxyphenyl)iodanuidylbenzamide
CID 58454666
[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate
CID 87394503
[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 157074397
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide
CID 90828040
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide
CID 58454712
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate
CID 158740350
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium?
The IUPAC name of [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium (CID 87394674) is [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium.
What is the SMILES notation for [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium?
The canonical SMILES for [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium is CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1.
What is the InChIKey of [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium?
The InChIKey is ICMDFEMDLKWVHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19IN2O3S/c1-2-28-15-29-19-12-13-20-21(14-19)30-23(25-20)26-22(27)16-8-10-18(11-9-16)24-17-6-4-3-5-7-17/h3-14H,2,15H2,1H3/p+1.
What are the key properties of [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium?
[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium has a molecular weight of 531.40 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium is sourced from PubChem (CID 87394674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).