(4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C18H16BrFN2O4S — CID 135555681

IUPAC(4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1ccc(Br)cc1F
InChIInChI=1S/C18H16BrFN2O4S/c19-13-8-7-12(15(20)10-13)11-26-17(23)6-3-9-21-18-14-4-1-2-5-16(14)27(24,25)22-18/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,21,22)
InChIKeyHKWRNXDSBNPQSY-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.15
Rot. Bonds6

About (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

(4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135555681) has the molecular formula C18H16BrFN2O4S and a molecular weight of 455.31 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135555681
Molecular FormulaC18H16BrFN2O4S
Molecular Weight455.31 g/mol
Exact Mass454.00
IUPAC Name(4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1ccc(Br)cc1F
InChIInChI=1S/C18H16BrFN2O4S/c19-13-8-7-12(15(20)10-13)11-26-17(23)6-3-9-21-18-14-4-1-2-5-16(14)27(24,25)22-18/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,21,22)
InChIKeyHKWRNXDSBNPQSY-UHFFFAOYSA-N
XLogP3.15
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.15
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

(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925632
methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
CID 135909020
2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925635
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935193
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583023
2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714183
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935017
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate
CID 135497499
(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135920879

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135555681) is (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is HKWRNXDSBNPQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O4S/c19-13-8-7-12(15(20)10-13)11-26-17(23)6-3-9-21-18-14-4-1-2-5-16(14)27(24,25)22-18/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,21,22).
What are the key properties of (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
(4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 455.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135555681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).