[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate

C22H21ClN4O4S — CID 5335869

IUPAC[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H21ClN4O4S/c1-13(2-3-14-4-9-17-18(10-14)31-12-30-17)25-26-22(24)32-19-11-20(28)27(21(19)29)16-7-5-15(23)6-8-16/h4-10,19H,2-3,11-12H2,1H3,(H2,24,26)/b25-13+
InChIKeyZBRGIXYLMKBBCL-DHRITJCHSA-N
MW472.95 g/mol
LogP3.76
Rot. Bonds6

About [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate

[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate (PubChem CID 5335869) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
PubChem CID5335869
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H21ClN4O4S/c1-13(2-3-14-4-9-17-18(10-14)31-12-30-17)25-26-22(24)32-19-11-20(28)27(21(19)29)16-7-5-15(23)6-8-16/h4-10,19H,2-3,11-12H2,1H3,(H2,24,26)/b25-13+
InChIKeyZBRGIXYLMKBBCL-DHRITJCHSA-N
XLogP3.76
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.76
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-(2-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 9567203
(6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione
CID 71455907
2-[(3-Benzo[1,3]dioxol-5-yl-1-methyl-propylidene)-hydrazono]-4-oxo-[1,3]thiazinane-6-carboxylic acid (4-chloro-phenyl)-amide
CID 135511002
(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135472721
2-[(3-Benzo[1,3]dioxol-5-yl-1-methyl-propylidene)-hydrazono]-4-oxo-[1,3]thiazinane-6-carboxylic acid phenylamide
CID 135511003
2,5-Dioxo-1-phenyl-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 9566898
[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 2867390
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135525906
(2Z)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136069829
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 172942490
2-{(2E)-2-[(2E)-(1,3-benzodioxol-5-ylmethylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}-N-phenylacetamide
CID 135470633
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 6344154

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The IUPAC name of [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate (CID 5335869) is [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The canonical SMILES for [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate is C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The InChIKey is ZBRGIXYLMKBBCL-DHRITJCHSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-13(2-3-14-4-9-17-18(10-14)31-12-30-17)25-26-22(24)32-19-11-20(28)27(21(19)29)16-7-5-15(23)6-8-16/h4-10,19H,2-3,11-12H2,1H3,(H2,24,26)/b25-13+.
What are the key properties of [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate has a molecular weight of 472.95 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate is sourced from PubChem (CID 5335869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).