2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole

C15H11ClINS — CID 95909837

IUPAC2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole
SMILESCc1cc(C)c2nc(-c3cc(I)ccc3Cl)sc2c1
InChIInChI=1S/C15H11ClINS/c1-8-5-9(2)14-13(6-8)19-15(18-14)11-7-10(17)3-4-12(11)16/h3-7H,1-2H3
InChIKeyVEMQXCUFDQMZGU-UHFFFAOYSA-N
MW399.68 g/mol
LogP5.84
Rot. Bonds1

About 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole

2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole (PubChem CID 95909837) has the molecular formula C15H11ClINS and a molecular weight of 399.68 g/mol. Its IUPAC name is 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole
PubChem CID95909837
Molecular FormulaC15H11ClINS
Molecular Weight399.68 g/mol
Exact Mass398.93
IUPAC Name2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole
SMILESCc1cc(C)c2nc(-c3cc(I)ccc3Cl)sc2c1
InChIInChI=1S/C15H11ClINS/c1-8-5-9(2)14-13(6-8)19-15(18-14)11-7-10(17)3-4-12(11)16/h3-7H,1-2H3
InChIKeyVEMQXCUFDQMZGU-UHFFFAOYSA-N
XLogP5.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.68
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-iodobenzamide
CID 5218207
4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
CID 95910467
4,6-dimethyl-2-pyridin-2-yl-1,3-benzothiazole
CID 57387521
4,6-dimethyl-2-(trifluoromethyl)-1,3-benzothiazole
CID 84626504
2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole
CID 95909841
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
2-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-iodophenol
CID 136885917
4-chloro-6-methyl-1,3-benzothiazole-2-carboxylic acid
CID 82373317
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 121081694
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 26264447

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole (CID 95909837) is 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole is Cc1cc(C)c2nc(-c3cc(I)ccc3Cl)sc2c1.
What is the InChIKey of 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole?
The InChIKey is VEMQXCUFDQMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClINS/c1-8-5-9(2)14-13(6-8)19-15(18-14)11-7-10(17)3-4-12(11)16/h3-7H,1-2H3.
What are the key properties of 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole?
2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole has a molecular weight of 399.68 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-iodophenyl)-4,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 95909837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).