2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide

C16H12ClIN2OS — CID 5218207

IUPAC2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1
InChIInChI=1S/C16H12ClIN2OS/c1-8-5-9(2)14-13(6-8)22-16(19-14)20-15(21)11-7-10(18)3-4-12(11)17/h3-7H,1-2H3,(H,19,20,21)
InChIKeyPMESVMXOKLJLML-UHFFFAOYSA-N
MW442.71 g/mol
LogP5.42
Rot. Bonds2

About 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide

2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide (PubChem CID 5218207) has the molecular formula C16H12ClIN2OS and a molecular weight of 442.71 g/mol. Its IUPAC name is 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide
PubChem CID5218207
Molecular FormulaC16H12ClIN2OS
Molecular Weight442.71 g/mol
Exact Mass441.94
IUPAC Name2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1
InChIInChI=1S/C16H12ClIN2OS/c1-8-5-9(2)14-13(6-8)22-16(19-14)20-15(21)11-7-10(18)3-4-12(11)17/h3-7H,1-2H3,(H,19,20,21)
InChIKeyPMESVMXOKLJLML-UHFFFAOYSA-N
XLogP5.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 26264447
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 66483121
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
2-chloro-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-5-iodobenzamide
CID 5023943
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide
CID 79693774
2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole
CID 95909837
2,5-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3297562
2-(2,5-dichlorophenyl)sulfanyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7547988
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-phenylethyl)benzamide
CID 19226196

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide?
The IUPAC name of 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide (CID 5218207) is 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide is Cc1cc(C)c2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide?
The InChIKey is PMESVMXOKLJLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClIN2OS/c1-8-5-9(2)14-13(6-8)22-16(19-14)20-15(21)11-7-10(18)3-4-12(11)17/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide?
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide has a molecular weight of 442.71 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide is sourced from PubChem (CID 5218207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).