ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate

C17H16BrNO5S — CID 67856098

IUPACethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)C1(O)c2ccccc2S(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO5S/c1-2-24-16(20)17(21)14-5-3-4-6-15(14)25(22,23)19(17)11-12-7-9-13(18)10-8-12/h3-10,21H,2,11H2,1H3
InChIKeyFSMUDDDMXDYUJZ-UHFFFAOYSA-N
MW426.29 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate

ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate (PubChem CID 67856098) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate
PubChem CID67856098
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Nameethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)C1(O)c2ccccc2S(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO5S/c1-2-24-16(20)17(21)14-5-3-4-6-15(14)25(22,23)19(17)11-12-7-9-13(18)10-8-12/h3-10,21H,2,11H2,1H3
InChIKeyFSMUDDDMXDYUJZ-UHFFFAOYSA-N
XLogP2.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate 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 ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate (CID 67856098) is ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate is CCOC(=O)C1(O)c2ccccc2S(=O)(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate?
The InChIKey is FSMUDDDMXDYUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c1-2-24-16(20)17(21)14-5-3-4-6-15(14)25(22,23)19(17)11-12-7-9-13(18)10-8-12/h3-10,21H,2,11H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate?
ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate has a molecular weight of 426.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 67856098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).