(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate

C20H18N4O4S — CID 168613227

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate
SMILESNC(=NN=Cc1cccc(C(=O)ON2C(=O)CCC2=O)c1)SCc1ccccc1
InChIInChI=1S/C20H18N4O4S/c21-20(29-13-14-5-2-1-3-6-14)23-22-12-15-7-4-8-16(11-15)19(27)28-24-17(25)9-10-18(24)26/h1-8,11-12H,9-10,13H2,(H2,21,23)
InChIKeyROOLAULRHHWYHM-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.49
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate (PubChem CID 168613227) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate
PubChem CID168613227
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate
SMILESNC(=NN=Cc1cccc(C(=O)ON2C(=O)CCC2=O)c1)SCc1ccccc1
InChIInChI=1S/C20H18N4O4S/c21-20(29-13-14-5-2-1-3-6-14)23-22-12-15-7-4-8-16(11-15)19(27)28-24-17(25)9-10-18(24)26/h1-8,11-12H,9-10,13H2,(H2,21,23)
InChIKeyROOLAULRHHWYHM-UHFFFAOYSA-N
XLogP2.49
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
CID 168613351
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168612917
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612171
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
CID 168612131
benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612231

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate (CID 168613227) is (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate is NC(=NN=Cc1cccc(C(=O)ON2C(=O)CCC2=O)c1)SCc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate?
The InChIKey is ROOLAULRHHWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c21-20(29-13-14-5-2-1-3-6-14)23-22-12-15-7-4-8-16(11-15)19(27)28-24-17(25)9-10-18(24)26/h1-8,11-12H,9-10,13H2,(H2,21,23).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate has a molecular weight of 410.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 168613227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).