[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate

C23H21N5O3S — CID 3367785

IUPAC[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
SMILESCCOc1ccc(N2C(=O)CC(SC(N)=NN=Cc3ccnc4ccccc34)C2=O)cc1
InChIInChI=1S/C23H21N5O3S/c1-2-31-17-9-7-16(8-10-17)28-21(29)13-20(22(28)30)32-23(24)27-26-14-15-11-12-25-19-6-4-3-5-18(15)19/h3-12,14,20H,2,13H2,1H3,(H2,24,27)
InChIKeySABKBXSAUVSONV-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.35
Rot. Bonds6

About [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate

[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate (PubChem CID 3367785) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
PubChem CID3367785
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
SMILESCCOc1ccc(N2C(=O)CC(SC(N)=NN=Cc3ccnc4ccccc34)C2=O)cc1
InChIInChI=1S/C23H21N5O3S/c1-2-31-17-9-7-16(8-10-17)28-21(29)13-20(22(28)30)32-23(24)27-26-14-15-11-12-25-19-6-4-3-5-18(15)19/h3-12,14,20H,2,13H2,1H3,(H2,24,27)
InChIKeySABKBXSAUVSONV-UHFFFAOYSA-N
XLogP3.35
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.35
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

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 12004571
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135666912
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135954548
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
CID 6752297
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate
CID 172980681
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
CID 22304561
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 136734113
4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7429482
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-furan-2-ylmethylideneamino]carbamimidothioate
CID 6753744
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidothioate
CID 2836376

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate?
The IUPAC name of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate (CID 3367785) is [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate?
The canonical SMILES for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate is CCOc1ccc(N2C(=O)CC(SC(N)=NN=Cc3ccnc4ccccc34)C2=O)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate?
The InChIKey is SABKBXSAUVSONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-2-31-17-9-7-16(8-10-17)28-21(29)13-20(22(28)30)32-23(24)27-26-14-15-11-12-25-19-6-4-3-5-18(15)19/h3-12,14,20H,2,13H2,1H3,(H2,24,27).
What are the key properties of [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate?
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate has a molecular weight of 447.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate is sourced from PubChem (CID 3367785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).