[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate

C19H19ClN4O3S2 — CID 2882241

IUPAC[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate
SMILESCCOc1cccc(N2C(=O)CC(SC(N)=NN=C(C)c3ccc(Cl)s3)C2=O)c1
InChIInChI=1S/C19H19ClN4O3S2/c1-3-27-13-6-4-5-12(9-13)24-17(25)10-15(18(24)26)29-19(21)23-22-11(2)14-7-8-16(20)28-14/h4-9,15H,3,10H2,1-2H3,(H2,21,23)
InChIKeyMJUHAHROKQIVMA-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.90
Rot. Bonds6

About [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate

[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate (PubChem CID 2882241) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate
PubChem CID2882241
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate
SMILESCCOc1cccc(N2C(=O)CC(SC(N)=NN=C(C)c3ccc(Cl)s3)C2=O)c1
InChIInChI=1S/C19H19ClN4O3S2/c1-3-27-13-6-4-5-12(9-13)24-17(25)10-15(18(24)26)29-19(21)23-22-11(2)14-7-8-16(20)28-14/h4-9,15H,3,10H2,1-2H3,(H2,21,23)
InChIKeyMJUHAHROKQIVMA-UHFFFAOYSA-N
XLogP3.90
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.90
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'}

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Related Compounds

[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate
CID 6558438
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 7124784
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate
CID 7455921
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
CID 6342213
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate
CID 172915254
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273198
[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 132772870
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135677781

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate?
The IUPAC name of [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate (CID 2882241) is [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate?
The canonical SMILES for [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate is CCOc1cccc(N2C(=O)CC(SC(N)=NN=C(C)c3ccc(Cl)s3)C2=O)c1.
What is the InChIKey of [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate?
The InChIKey is MJUHAHROKQIVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-3-27-13-6-4-5-12(9-13)24-17(25)10-15(18(24)26)29-19(21)23-22-11(2)14-7-8-16(20)28-14/h4-9,15H,3,10H2,1-2H3,(H2,21,23).
What are the key properties of [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate?
[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate has a molecular weight of 450.97 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate is sourced from PubChem (CID 2882241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).