[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide

C22H18BrIN2OS — CID 87394550

IUPAC[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide
SMILESCc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.[Br-]
InChIInChI=1S/C22H17IN2OS.BrH/c1-14-4-3-5-18(12-14)23-17-9-7-16(8-10-17)21(26)25-22-24-19-11-6-15(2)13-20(19)27-22;/h3-13H,1-2H3;1H
InChIKeyUUALCONYRDUYSN-UHFFFAOYSA-N
MW565.27 g/mol
LogP-0.70
Rot. Bonds4

About [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide

[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide (PubChem CID 87394550) has the molecular formula C22H18BrIN2OS and a molecular weight of 565.27 g/mol. Its IUPAC name is [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide.

Molecular Properties

Compound Name[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide
PubChem CID87394550
Molecular FormulaC22H18BrIN2OS
Molecular Weight565.27 g/mol
Exact Mass563.94
IUPAC Name[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide
SMILESCc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.[Br-]
InChIInChI=1S/C22H17IN2OS.BrH/c1-14-4-3-5-18(12-14)23-17-9-7-16(8-10-17)21(26)25-22-24-19-11-6-15(2)13-20(19)27-22;/h3-13H,1-2H3;1H
InChIKeyUUALCONYRDUYSN-UHFFFAOYSA-N
XLogP-0.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
CID 159122678
(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
CID 161474300
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 5182181
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
2-N,5-N-bis(6-methyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
CID 4652334
6-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 31809959
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium
CID 87394674
3-acetamido-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 46484893

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide?
The IUPAC name of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide (CID 87394550) is [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide.
What is the SMILES notation for [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide?
The canonical SMILES for [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide is Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.[Br-].
What is the InChIKey of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide?
The InChIKey is UUALCONYRDUYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2OS.BrH/c1-14-4-3-5-18(12-14)23-17-9-7-16(8-10-17)21(26)25-22-24-19-11-6-15(2)13-20(19)27-22;/h3-13H,1-2H3;1H.
What are the key properties of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide?
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide has a molecular weight of 565.27 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide is sourced from PubChem (CID 87394550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).