2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate

C16H13BrN2O4S — CID 135402626

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O4S/c17-12-7-5-11(6-8-12)16(20)23-10-9-18-15-13-3-1-2-4-14(13)24(21,22)19-15/h1-8H,9-10H2,(H,18,19)
InChIKeyMIPLYXKRAOWDPS-UHFFFAOYSA-N
MW409.26 g/mol
LogP2.34
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate (PubChem CID 135402626) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate
PubChem CID135402626
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O4S/c17-12-7-5-11(6-8-12)16(20)23-10-9-18-15-13-3-1-2-4-14(13)24(21,22)19-15/h1-8H,9-10H2,(H,18,19)
InChIKeyMIPLYXKRAOWDPS-UHFFFAOYSA-N
XLogP2.34
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate (CID 135402626) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate is O=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate?
The InChIKey is MIPLYXKRAOWDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c17-12-7-5-11(6-8-12)16(20)23-10-9-18-15-13-3-1-2-4-14(13)24(21,22)19-15/h1-8H,9-10H2,(H,18,19).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate has a molecular weight of 409.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-bromobenzoate is sourced from PubChem (CID 135402626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).