2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one

C14H9BrINO3S — CID 79783928

IUPAC2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2cc(I)ccc2S(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H9BrINO3S/c15-10-3-1-9(2-4-10)8-17-14(18)12-7-11(16)5-6-13(12)21(17,19)20/h1-7H,8H2
InChIKeyPYVLCIDCSJHOBY-UHFFFAOYSA-N
MW478.11 g/mol
LogP3.40
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one

2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 79783928) has the molecular formula C14H9BrINO3S and a molecular weight of 478.11 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID79783928
Molecular FormulaC14H9BrINO3S
Molecular Weight478.11 g/mol
Exact Mass476.85
IUPAC Name2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2cc(I)ccc2S(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H9BrINO3S/c15-10-3-1-9(2-4-10)8-17-14(18)12-7-11(16)5-6-13(12)21(17,19)20/h1-7H,8H2
InChIKeyPYVLCIDCSJHOBY-UHFFFAOYSA-N
XLogP3.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.11
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one (CID 79783928) is 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2cc(I)ccc2S(=O)(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is PYVLCIDCSJHOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrINO3S/c15-10-3-1-9(2-4-10)8-17-14(18)12-7-11(16)5-6-13(12)21(17,19)20/h1-7H,8H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 478.11 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 79783928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).