[4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate

C22H23BrNO4PS — CID 69289237

IUPAC[4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(C)(C)C#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C22H23BrNO4PS/c1-5-26-29(25,27-6-2)28-22(3,4)14-13-16-7-12-19-20(15-16)30-24-21(19)17-8-10-18(23)11-9-17/h7-12,15H,5-6H2,1-4H3
InChIKeyKBTYDRXWTCWMDF-UHFFFAOYSA-N
MW508.37 g/mol
LogP7.05
Rot. Bonds7

About [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate

[4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate (PubChem CID 69289237) has the molecular formula C22H23BrNO4PS and a molecular weight of 508.37 g/mol. Its IUPAC name is [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate.

Molecular Properties

Compound Name[4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate
PubChem CID69289237
Molecular FormulaC22H23BrNO4PS
Molecular Weight508.37 g/mol
Exact Mass507.03
IUPAC Name[4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(C)(C)C#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C22H23BrNO4PS/c1-5-26-29(25,27-6-2)28-22(3,4)14-13-16-7-12-19-20(15-16)30-24-21(19)17-8-10-18(23)11-9-17/h7-12,15H,5-6H2,1-4H3
InChIKeyKBTYDRXWTCWMDF-UHFFFAOYSA-N
XLogP7.05
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
CID 22314143
4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine
CID 22314096
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol
CID 10226776
6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole
CID 22314121
4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine
CID 22313888
5,6-dimethoxy-3-(4-methylphenyl)-1,2-benzothiazole
CID 13270208
(5-bromo-2-pyridinyl)methyl diethyl phosphate
CID 159956627
5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole
CID 101424669
2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
CID 54753286
4-(4-bromophenyl)-2-(1-ethoxy-2,2-dimethylpropyl)-5-methyl-1,3-thiazole
CID 116734479
ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
4-(4-bromophenyl)-N-ethylthiadiazole-5-carboxamide
CID 100750357

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate?
The IUPAC name of [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate (CID 69289237) is [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate.
What is the SMILES notation for [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate?
The canonical SMILES for [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate is CCOP(=O)(OCC)OC(C)(C)C#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate?
The InChIKey is KBTYDRXWTCWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrNO4PS/c1-5-26-29(25,27-6-2)28-22(3,4)14-13-16-7-12-19-20(15-16)30-24-21(19)17-8-10-18(23)11-9-17/h7-12,15H,5-6H2,1-4H3.
What are the key properties of [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate?
[4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate has a molecular weight of 508.37 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate is sourced from PubChem (CID 69289237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).