2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole

C14H9BrINS2 — CID 11363202

IUPAC2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
SMILESBrc1ccc(I)cc1CSc1nc2ccccc2s1
InChIInChI=1S/C14H9BrINS2/c15-11-6-5-10(16)7-9(11)8-18-14-17-12-3-1-2-4-13(12)19-14/h1-7H,8H2
InChIKeyPBIBHRZJCZTRJA-UHFFFAOYSA-N
MW462.18 g/mol
LogP5.96
Rot. Bonds3

About 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole

2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 11363202) has the molecular formula C14H9BrINS2 and a molecular weight of 462.18 g/mol. Its IUPAC name is 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
PubChem CID11363202
Molecular FormulaC14H9BrINS2
Molecular Weight462.18 g/mol
Exact Mass460.84
IUPAC Name2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
SMILESBrc1ccc(I)cc1CSc1nc2ccccc2s1
InChIInChI=1S/C14H9BrINS2/c15-11-6-5-10(16)7-9(11)8-18-14-17-12-3-1-2-4-13(12)19-14/h1-7H,8H2
InChIKeyPBIBHRZJCZTRJA-UHFFFAOYSA-N
XLogP5.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.18
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole
CID 113234593
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530097
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 2927097
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065
2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 166597444

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole (CID 11363202) is 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole is Brc1ccc(I)cc1CSc1nc2ccccc2s1.
What is the InChIKey of 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is PBIBHRZJCZTRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrINS2/c15-11-6-5-10(16)7-9(11)8-18-14-17-12-3-1-2-4-13(12)19-14/h1-7H,8H2.
What are the key properties of 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole?
2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 462.18 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 11363202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).