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

C18H17BrN2O4S — CID 135497499

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate
SMILESO=C(OCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br
InChIInChI=1S/C18H17BrN2O4S/c19-15-9-3-1-7-13(15)18(22)25-12-6-5-11-20-17-14-8-2-4-10-16(14)26(23,24)21-17/h1-4,7-10H,5-6,11-12H2,(H,20,21)
InChIKeyISUDLKGAQOUPSZ-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.12
Rot. Bonds6

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

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate (PubChem CID 135497499) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate
PubChem CID135497499
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate
SMILESO=C(OCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br
InChIInChI=1S/C18H17BrN2O4S/c19-15-9-3-1-7-13(15)18(22)25-12-6-5-11-20-17-14-8-2-4-10-16(14)26(23,24)21-17/h1-4,7-10H,5-6,11-12H2,(H,20,21)
InChIKeyISUDLKGAQOUPSZ-UHFFFAOYSA-N
XLogP3.12
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.12
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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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate
CID 135500161
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925635
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
propyl 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzoate
CID 135995519
N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135883723
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate (CID 135497499) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate is O=C(OCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate?
The InChIKey is ISUDLKGAQOUPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c19-15-9-3-1-7-13(15)18(22)25-12-6-5-11-20-17-14-8-2-4-10-16(14)26(23,24)21-17/h1-4,7-10H,5-6,11-12H2,(H,20,21).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate has a molecular weight of 437.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate is sourced from PubChem (CID 135497499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).