[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C18H16ClN3O5S — CID 135464086

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)NCc1ccccc1Cl
InChIInChI=1S/C18H16ClN3O5S/c19-14-7-3-1-5-12(14)9-20-16(23)11-27-17(24)10-21-18-13-6-2-4-8-15(13)28(25,26)22-18/h1-8H,9-11H2,(H,20,23)(H,21,22)
InChIKeyVHQIDWPEMZLXJB-UHFFFAOYSA-N
MW421.86 g/mol
LogP1.24
Rot. Bonds6

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135464086) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135464086
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)NCc1ccccc1Cl
InChIInChI=1S/C18H16ClN3O5S/c19-14-7-3-1-5-12(14)9-20-16(23)11-27-17(24)10-21-18-13-6-2-4-8-15(13)28(25,26)22-18/h1-8H,9-11H2,(H,20,23)(H,21,22)
InChIKeyVHQIDWPEMZLXJB-UHFFFAOYSA-N
XLogP1.24
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135903594
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766493
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135850517
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135737840
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613260
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766527
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624351
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135995514

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135464086) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is O=C(COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is VHQIDWPEMZLXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c19-14-7-3-1-5-12(14)9-20-16(23)11-27-17(24)10-21-18-13-6-2-4-8-15(13)28(25,26)22-18/h1-8H,9-11H2,(H,20,23)(H,21,22).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 421.86 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135464086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).