2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile

C20H12Br2N4O2S — CID 99129304

IUPAC2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2Br)C1=O
InChIInChI=1S/C20H12Br2N4O2S/c21-13-6-7-16(15(22)8-13)26-18(27)9-17(20(26)28)29-19(12(10-23)11-24)25-14-4-2-1-3-5-14/h1-8,17,25H,9H2/t17-/m0/s1
InChIKeySHXCADJHBALFAM-KRWDZBQOSA-N
MW532.22 g/mol
LogP4.95
Rot. Bonds5

About 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile

2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile (PubChem CID 99129304) has the molecular formula C20H12Br2N4O2S and a molecular weight of 532.22 g/mol. Its IUPAC name is 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
PubChem CID99129304
Molecular FormulaC20H12Br2N4O2S
Molecular Weight532.22 g/mol
Exact Mass529.90
IUPAC Name2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2Br)C1=O
InChIInChI=1S/C20H12Br2N4O2S/c21-13-6-7-16(15(22)8-13)26-18(27)9-17(20(26)28)29-19(12(10-23)11-24)25-14-4-2-1-3-5-14/h1-8,17,25H,9H2/t17-/m0/s1
InChIKeySHXCADJHBALFAM-KRWDZBQOSA-N
XLogP4.95
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.22
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The IUPAC name of 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile (CID 99129304) is 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The canonical SMILES for 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2Br)C1=O.
What is the InChIKey of 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The InChIKey is SHXCADJHBALFAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H12Br2N4O2S/c21-13-6-7-16(15(22)8-13)26-18(27)9-17(20(26)28)29-19(12(10-23)11-24)25-14-4-2-1-3-5-14/h1-8,17,25H,9H2/t17-/m0/s1.
What are the key properties of 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile has a molecular weight of 532.22 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile is sourced from PubChem (CID 99129304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).