[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C17H22ClN3O3S2 — CID 8580904

IUPAC[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C17H22ClN3O3S2/c1-20(16(23)11-26-17(25)21-7-3-4-8-21)10-15(22)19-13-9-12(18)5-6-14(13)24-2/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,22)
InChIKeyYTTYYKOQJKIJBB-UHFFFAOYSA-N
MW415.97 g/mol
LogP2.86
Rot. Bonds6

About [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 8580904) has the molecular formula C17H22ClN3O3S2 and a molecular weight of 415.97 g/mol. Its IUPAC name is [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID8580904
Molecular FormulaC17H22ClN3O3S2
Molecular Weight415.97 g/mol
Exact Mass415.08
IUPAC Name[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C17H22ClN3O3S2/c1-20(16(23)11-26-17(25)21-7-3-4-8-21)10-15(22)19-13-9-12(18)5-6-14(13)24-2/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,22)
InChIKeyYTTYYKOQJKIJBB-UHFFFAOYSA-N
XLogP2.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
CID 9317785
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
N-(5-chloro-2-methoxyphenyl)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 8926523
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]acetamide
CID 9438210
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(cyclooctylamino)-N-methylacetamide
CID 8558739
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 8501233
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 8581219
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 9014966
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 55556659
N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]-methylamino]acetamide
CID 8501332
2-[[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9222334
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55597649

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 8580904) is [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is YTTYYKOQJKIJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3S2/c1-20(16(23)11-26-17(25)21-7-3-4-8-21)10-15(22)19-13-9-12(18)5-6-14(13)24-2/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,22).
What are the key properties of [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 415.97 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8580904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).