[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate

C24H22N4O4S — CID 135954548

IUPAC[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
SMILESCCOc1ccc(N2C(=O)C[C@@H](SC(N)=N/N=C\c3c(O)ccc4ccccc34)C2=O)cc1
InChIInChI=1S/C24H22N4O4S/c1-2-32-17-10-8-16(9-11-17)28-22(30)13-21(23(28)31)33-24(25)27-26-14-19-18-6-4-3-5-15(18)7-12-20(19)29/h3-12,14,21,29H,2,13H2,1H3,(H2,25,27)/b26-14-/t21-/m1/s1
InChIKeyNDSDLWFPBHGEEF-WZRHPCBOSA-N
MW462.53 g/mol
LogP3.66
Rot. Bonds6

About [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate

[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate (PubChem CID 135954548) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
PubChem CID135954548
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
SMILESCCOc1ccc(N2C(=O)C[C@@H](SC(N)=N/N=C\c3c(O)ccc4ccccc34)C2=O)cc1
InChIInChI=1S/C24H22N4O4S/c1-2-32-17-10-8-16(9-11-17)28-22(30)13-21(23(28)31)33-24(25)27-26-14-19-18-6-4-3-5-15(18)7-12-20(19)29/h3-12,14,21,29H,2,13H2,1H3,(H2,25,27)/b26-14-/t21-/m1/s1
InChIKeyNDSDLWFPBHGEEF-WZRHPCBOSA-N
XLogP3.66
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135666912
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 3367785
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
CID 6752297
[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135926246
[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135478286
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 136734113
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 12004571
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidothioate
CID 2836376
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
CID 22304561
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 136863553

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The IUPAC name of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate (CID 135954548) is [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The canonical SMILES for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate is CCOc1ccc(N2C(=O)C[C@@H](SC(N)=N/N=C\c3c(O)ccc4ccccc34)C2=O)cc1.
What is the InChIKey of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The InChIKey is NDSDLWFPBHGEEF-WZRHPCBOSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-2-32-17-10-8-16(9-11-17)28-22(30)13-21(23(28)31)33-24(25)27-26-14-19-18-6-4-3-5-15(18)7-12-20(19)29/h3-12,14,21,29H,2,13H2,1H3,(H2,25,27)/b26-14-/t21-/m1/s1.
What are the key properties of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate has a molecular weight of 462.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135954548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).