[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate

C29H25IN2O5S2 — CID 159122678

IUPAC[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
SMILESCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H17IN2O2S.C7H8O3S/c1-14-4-3-5-17(12-14)23-16-8-6-15(7-9-16)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKFWVYCANPFOEDL-UHFFFAOYSA-N
MW672.57 g/mol
LogP2.89
Rot. Bonds6

About [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate (PubChem CID 159122678) has the molecular formula C29H25IN2O5S2 and a molecular weight of 672.57 g/mol. Its IUPAC name is [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
PubChem CID159122678
Molecular FormulaC29H25IN2O5S2
Molecular Weight672.57 g/mol
Exact Mass672.02
IUPAC Name[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
SMILESCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H17IN2O2S.C7H8O3S/c1-14-4-3-5-17(12-14)23-16-8-6-15(7-9-16)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKFWVYCANPFOEDL-UHFFFAOYSA-N
XLogP2.89
TPSA108.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
CID 161474300
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
[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 157074397
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide
CID 87394550
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
[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate
CID 87393973
4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009
[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate
CID 87394503
[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium
CID 87394436
3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979
N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 17479319

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate?
The IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate (CID 159122678) is [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate?
The canonical SMILES for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate is COc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate?
The InChIKey is KFWVYCANPFOEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O2S.C7H8O3S/c1-14-4-3-5-17(12-14)23-16-8-6-15(7-9-16)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate?
[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate has a molecular weight of 672.57 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 159122678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).