2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one

C14H8BrNO4S — CID 176734553

IUPAC2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(c1cccc(Br)c1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H8BrNO4S/c15-10-5-3-4-9(8-10)13(17)16-14(18)11-6-1-2-7-12(11)21(16,19)20/h1-8H
InChIKeySHQFXIPPTJUTFA-UHFFFAOYSA-N
MW366.19 g/mol
LogP2.43
Rot. Bonds1

About 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 176734553) has the molecular formula C14H8BrNO4S and a molecular weight of 366.19 g/mol. Its IUPAC name is 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID176734553
Molecular FormulaC14H8BrNO4S
Molecular Weight366.19 g/mol
Exact Mass364.94
IUPAC Name2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(c1cccc(Br)c1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H8BrNO4S/c15-10-5-3-4-9(8-10)13(17)16-14(18)11-6-1-2-7-12(11)21(16,19)20/h1-8H
InChIKeySHQFXIPPTJUTFA-UHFFFAOYSA-N
XLogP2.43
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 70586777
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 67684629
4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione
CID 2368018
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
CID 68655253
(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-phenylmethanone
CID 3637684
N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
CID 139811353
(3-chlorophenyl)-(9-methoxy-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
CID 21203814
prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239638
(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239796
[3-(bromomethyl)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 176734553) is 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C(c1cccc(Br)c1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SHQFXIPPTJUTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO4S/c15-10-5-3-4-9(8-10)13(17)16-14(18)11-6-1-2-7-12(11)21(16,19)20/h1-8H.
What are the key properties of 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 366.19 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 176734553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).