4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H17BrN2O4S2 — CID 16801142

IUPAC4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C)c(N2C(=O)N(CC(=O)c3ccc(Br)s3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H17BrN2O4S2/c1-13-7-8-14(2)16(11-13)24-21(26)23(12-17(25)18-9-10-20(22)29-18)15-5-3-4-6-19(15)30(24,27)28/h3-11H,12H2,1-2H3
InChIKeySVKPSVUKTLLWEK-UHFFFAOYSA-N
MW505.42 g/mol
LogP5.15
Rot. Bonds4

About 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 16801142) has the molecular formula C21H17BrN2O4S2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID16801142
Molecular FormulaC21H17BrN2O4S2
Molecular Weight505.42 g/mol
Exact Mass503.98
IUPAC Name4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C)c(N2C(=O)N(CC(=O)c3ccc(Br)s3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H17BrN2O4S2/c1-13-7-8-14(2)16(11-13)24-21(26)23(12-17(25)18-9-10-20(22)29-18)15-5-3-4-6-19(15)30(24,27)28/h3-11H,12H2,1-2H3
InChIKeySVKPSVUKTLLWEK-UHFFFAOYSA-N
XLogP5.15
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 16801142) is 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1ccc(C)c(N2C(=O)N(CC(=O)c3ccc(Br)s3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is SVKPSVUKTLLWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S2/c1-13-7-8-14(2)16(11-13)24-21(26)23(12-17(25)18-9-10-20(22)29-18)15-5-3-4-6-19(15)30(24,27)28/h3-11H,12H2,1-2H3.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 505.42 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 16801142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).