[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

C22H14Cl2N2O5S — CID 30427705

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H14Cl2N2O5S/c23-14-7-10-16(18(24)11-14)19(27)12-31-22(28)13-5-8-15(9-6-13)25-21-17-3-1-2-4-20(17)32(29,30)26-21/h1-11H,12H2,(H,25,26)
InChIKeyKKBWXPHSWKQZDE-UHFFFAOYSA-N
MW489.34 g/mol
LogP4.59
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (PubChem CID 30427705) has the molecular formula C22H14Cl2N2O5S and a molecular weight of 489.34 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
PubChem CID30427705
Molecular FormulaC22H14Cl2N2O5S
Molecular Weight489.34 g/mol
Exact Mass488.00
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H14Cl2N2O5S/c23-14-7-10-16(18(24)11-14)19(27)12-31-22(28)13-5-8-15(9-6-13)25-21-17-3-1-2-4-20(17)32(29,30)26-21/h1-11H,12H2,(H,25,26)
InChIKeyKKBWXPHSWKQZDE-UHFFFAOYSA-N
XLogP4.59
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate with MolForge

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Related Compounds

[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate
CID 75537571
3-methylbutyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 37134520
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2301891
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 31676926
N-(2,5-dichlorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 691376
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 56512360
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[2-[2-(2,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126183523
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-iodobenzoate
CID 1337088
[2-(2,4-dichlorophenyl)-2-oxoethyl] acetate
CID 59753951

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (CID 30427705) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The InChIKey is KKBWXPHSWKQZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O5S/c23-14-7-10-16(18(24)11-14)19(27)12-31-22(28)13-5-8-15(9-6-13)25-21-17-3-1-2-4-20(17)32(29,30)26-21/h1-11H,12H2,(H,25,26).
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate has a molecular weight of 489.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is sourced from PubChem (CID 30427705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).