3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione

C18H18N2O4S2 — CID 53387968

IUPAC3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione
SMILESO=C1SC2(CC=CC2)C(=O)N1C/C=C/CN1C(=O)SC2(CC=CC2)C1=O
InChIInChI=1S/C18H18N2O4S2/c21-13-17(7-1-2-8-17)25-15(23)19(13)11-5-6-12-20-14(22)18(26-16(20)24)9-3-4-10-18/h1-6H,7-12H2/b6-5+
InChIKeyHJGZSGNCDVSCRH-AATRIKPKSA-N
MW390.49 g/mol
LogP3.11
Rot. Bonds4

About 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione

3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione (PubChem CID 53387968) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione.

Molecular Properties

Compound Name3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione
PubChem CID53387968
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione
SMILESO=C1SC2(CC=CC2)C(=O)N1C/C=C/CN1C(=O)SC2(CC=CC2)C1=O
InChIInChI=1S/C18H18N2O4S2/c21-13-17(7-1-2-8-17)25-15(23)19(13)11-5-6-12-20-14(22)18(26-16(20)24)9-3-4-10-18/h1-6H,7-12H2/b6-5+
InChIKeyHJGZSGNCDVSCRH-AATRIKPKSA-N
XLogP3.11
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione with MolForge

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Related Compounds

3-prop-2-enyl-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione
CID 53386505
3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
CID 71323453
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decane-9-carboxylic acid
CID 90984482
1-(4-chlorobut-2-enyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 77064669
2-[(E)-4-aminobut-2-enyl]-2-azaspiro[4.6]undecane-1,3-dione
CID 113414932
(5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142160039
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid
CID 76940516
2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 3268771
(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6958945
1-but-2-enylpyrrolidine-2,5-dione
CID 70609957

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione?
The IUPAC name of 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione (CID 53387968) is 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione.
What is the SMILES notation for 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione?
The canonical SMILES for 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione is O=C1SC2(CC=CC2)C(=O)N1C/C=C/CN1C(=O)SC2(CC=CC2)C1=O.
What is the InChIKey of 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione?
The InChIKey is HJGZSGNCDVSCRH-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c21-13-17(7-1-2-8-17)25-15(23)19(13)11-5-6-12-20-14(22)18(26-16(20)24)9-3-4-10-18/h1-6H,7-12H2/b6-5+.
What are the key properties of 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione?
3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione has a molecular weight of 390.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(2,4-dioxo-1-thia-3-azaspiro[4.4]non-7-en-3-yl)but-2-enyl]-1-thia-3-azaspiro[4.4]non-7-ene-2,4-dione is sourced from PubChem (CID 53387968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).