6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole

C14H9BrINS — CID 95930199

IUPAC6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole
SMILESBrCc1ccc2nc(-c3ccc(I)cc3)sc2c1
InChIInChI=1S/C14H9BrINS/c15-8-9-1-6-12-13(7-9)18-14(17-12)10-2-4-11(16)5-3-10/h1-7H,8H2
InChIKeyZYUXIJINYAYVPT-UHFFFAOYSA-N
MW430.11 g/mol
LogP5.46
Rot. Bonds2

About 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole

6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole (PubChem CID 95930199) has the molecular formula C14H9BrINS and a molecular weight of 430.11 g/mol. Its IUPAC name is 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole
PubChem CID95930199
Molecular FormulaC14H9BrINS
Molecular Weight430.11 g/mol
Exact Mass428.87
IUPAC Name6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole
SMILESBrCc1ccc2nc(-c3ccc(I)cc3)sc2c1
InChIInChI=1S/C14H9BrINS/c15-8-9-1-6-12-13(7-9)18-14(17-12)10-2-4-11(16)5-3-10/h1-7H,8H2
InChIKeyZYUXIJINYAYVPT-UHFFFAOYSA-N
XLogP5.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.11
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[4-[6-[4-([1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 101175116
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole
CID 95909765
prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate
CID 95909675
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2,6-dichloro-4-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858964
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
2-[[2-(4-fluorophenyl)-1,3-benzothiazol-6-yl]methylimino]propanedinitrile
CID 167648771
2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
CID 39105403
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole?
The IUPAC name of 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole (CID 95930199) is 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole?
The canonical SMILES for 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole is BrCc1ccc2nc(-c3ccc(I)cc3)sc2c1.
What is the InChIKey of 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole?
The InChIKey is ZYUXIJINYAYVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrINS/c15-8-9-1-6-12-13(7-9)18-14(17-12)10-2-4-11(16)5-3-10/h1-7H,8H2.
What are the key properties of 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole?
6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole has a molecular weight of 430.11 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole is sourced from PubChem (CID 95930199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).