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'}

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Related Compounds

N-Benzylsaccharin
CID 95841
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
1,2-Benzisothiazol-3(2h)-one, 2-ethyl-, 1,1-dioxide
CID 236541
1,2-Benzisothiazol-3(2H)-one, 2-propyl-, 1,1-dioxide
CID 607305
2-[(4-Bromophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 989611
2-Allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 95840
2-Butyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 343662
1,1-Dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 1738244
2-[(4-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 7382212
1,1-Dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one
CID 21297028
2-(2-Bromoethyl)-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
CID 241862
2-(4-fluorobenzyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide
CID 2457081

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).