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

C29H26IN3O6S2 — CID 87394503

IUPAC[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H18IN3O3S.C7H8O3S/c1-2-28-14-29-17-9-11-18-20(12-17)30-22(25-18)26-21(27)19-10-8-16(13-24-19)23-15-6-4-3-5-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,2,14H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyFGTMIKCQSWBWDS-UHFFFAOYSA-N
MW703.58 g/mol
LogP2.34
Rot. Bonds9

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

[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 87394503) has the molecular formula C29H26IN3O6S2 and a molecular weight of 703.58 g/mol. Its IUPAC name is [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate
PubChem CID87394503
Molecular FormulaC29H26IN3O6S2
Molecular Weight703.58 g/mol
Exact Mass703.03
IUPAC Name[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H18IN3O3S.C7H8O3S/c1-2-28-14-29-17-9-11-18-20(12-17)30-22(25-18)26-21(27)19-10-8-16(13-24-19)23-15-6-4-3-5-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,2,14H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyFGTMIKCQSWBWDS-UHFFFAOYSA-N
XLogP2.34
TPSA130.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate
CID 158740350
[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 157074397
[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium
CID 87394674
[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
CID 159122678
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 91239635
(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
CID 161474300
5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 58454662
tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide
CID 159465569
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-(4-methoxyphenyl)iodanuidylbenzamide
CID 58454666
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723

Frequently Asked Questions

What is the IUPAC name of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate (CID 87394503) is [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate is CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is FGTMIKCQSWBWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3O3S.C7H8O3S/c1-2-28-14-29-17-9-11-18-20(12-17)30-22(25-18)26-21(27)19-10-8-16(13-24-19)23-15-6-4-3-5-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,2,14H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate?
[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 703.58 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 87394503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).