(2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

C17H14Cl2N2O4S — CID 8519686

IUPAC(2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCc1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14Cl2N2O4S/c1-21(17-13-4-2-3-5-15(13)26(23,24)20-17)9-16(22)25-10-11-6-7-12(18)8-14(11)19/h2-8H,9-10H2,1H3
InChIKeyCWUQSUWLQBVGJU-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.12
Rot. Bonds4

About (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

(2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519686) has the molecular formula C17H14Cl2N2O4S and a molecular weight of 413.28 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519686
Molecular FormulaC17H14Cl2N2O4S
Molecular Weight413.28 g/mol
Exact Mass412.01
IUPAC Name(2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCc1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14Cl2N2O4S/c1-21(17-13-4-2-3-5-15(13)26(23,24)20-17)9-16(22)25-10-11-6-7-12(18)8-14(11)19/h2-8H,9-10H2,1H3
InChIKeyCWUQSUWLQBVGJU-UHFFFAOYSA-N
XLogP3.12
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519867
[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519753
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8650782
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519970
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]-2-fluorobenzohydrazide
CID 9274474
[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-naphthalen-1-yloxypropan-2-yl] 2,4-dichlorobenzoate
CID 3916069
ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate
CID 683339
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 40714516
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31420244
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-methylhydrazine
CID 676521
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-ethoxyphenyl)acetamide
CID 40714582

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519686) is (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CN(CC(=O)OCc1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is CWUQSUWLQBVGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4S/c1-21(17-13-4-2-3-5-15(13)26(23,24)20-17)9-16(22)25-10-11-6-7-12(18)8-14(11)19/h2-8H,9-10H2,1H3.
What are the key properties of (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
(2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 413.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).