2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile

C20H13ClN4O2S — CID 23102145

IUPAC2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)SC1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C20H13ClN4O2S/c21-14-5-4-8-16(9-14)25-18(26)10-17(20(25)27)28-19(13(11-22)12-23)24-15-6-2-1-3-7-15/h1-9,17,24H,10H2
InChIKeyPGKWOBUZVXFHQK-UHFFFAOYSA-N
MW408.87 g/mol
LogP4.08
Rot. Bonds5

About 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile

2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile (PubChem CID 23102145) has the molecular formula C20H13ClN4O2S and a molecular weight of 408.87 g/mol. Its IUPAC name is 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
PubChem CID23102145
Molecular FormulaC20H13ClN4O2S
Molecular Weight408.87 g/mol
Exact Mass408.04
IUPAC Name2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)SC1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C20H13ClN4O2S/c21-14-5-4-8-16(9-14)25-18(26)10-17(20(25)27)28-19(13(11-22)12-23)24-15-6-2-1-3-7-15/h1-9,17,24H,10H2
InChIKeyPGKWOBUZVXFHQK-UHFFFAOYSA-N
XLogP4.08
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 23102135
2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 99129304
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
CID 2833591
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
CID 99130000
2-[anilino-[(3R)-1-[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 99129235
N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 99129839
(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27405054
[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate
CID 6553341
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3971422
[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6552687

Frequently Asked Questions

What is the IUPAC name of 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The IUPAC name of 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile (CID 23102145) is 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The canonical SMILES for 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccccc1)SC1CC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The InChIKey is PGKWOBUZVXFHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O2S/c21-14-5-4-8-16(9-14)25-18(26)10-17(20(25)27)28-19(13(11-22)12-23)24-15-6-2-1-3-7-15/h1-9,17,24H,10H2.
What are the key properties of 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile has a molecular weight of 408.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile is sourced from PubChem (CID 23102145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).