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

C29H25IN2O5S2 — CID 161474300

IUPAC(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
SMILESCOc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H17IN2O2S.C7H8O3S/c1-14-6-11-19-20(12-14)28-22(24-19)25-21(26)15-7-9-16(10-8-15)23-17-4-3-5-18(13-17)27-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyWDMWEMWHVHDXHM-UHFFFAOYSA-N
MW672.57 g/mol
LogP2.89
Rot. Bonds6

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

(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate (PubChem CID 161474300) has the molecular formula C29H25IN2O5S2 and a molecular weight of 672.57 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
PubChem CID161474300
Molecular FormulaC29H25IN2O5S2
Molecular Weight672.57 g/mol
Exact Mass672.02
IUPAC Name(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
SMILESCOc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H17IN2O2S.C7H8O3S/c1-14-6-11-19-20(12-14)28-22(24-19)25-21(26)15-7-9-16(10-8-15)23-17-4-3-5-18(13-17)27-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyWDMWEMWHVHDXHM-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

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
CID 159122678
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
[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate
CID 87394503
4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009
4-(cyclopropylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983360
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-methoxybenzamide
CID 3390334
[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium
CID 87394436

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate?
The IUPAC name of (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate (CID 161474300) is (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate.
What is the SMILES notation for (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate?
The canonical SMILES for (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate is COc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate?
The InChIKey is WDMWEMWHVHDXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O2S.C7H8O3S/c1-14-6-11-19-20(12-14)28-22(24-19)25-21(26)15-7-9-16(10-8-15)23-17-4-3-5-18(13-17)27-2;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 (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate?
(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]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 (3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 161474300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).