(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione

C17H15N3O4 — CID 817640

IUPAC(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O4/c1-9-5-11(6-13-16(21)19-17(22)18-13)10(2)20(9)12-3-4-14-15(7-12)24-8-23-14/h3-7H,8H2,1-2H3,(H2,18,19,21,22)/b13-6-
InChIKeyOEWOTYTVUXBDPL-MLPAPPSSSA-N
MW325.32 g/mol
LogP2.00
Rot. Bonds2

About (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione

(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 817640) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
PubChem CID817640
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O4/c1-9-5-11(6-13-16(21)19-17(22)18-13)10(2)20(9)12-3-4-14-15(7-12)24-8-23-14/h3-7H,8H2,1-2H3,(H2,18,19,21,22)/b13-6-
InChIKeyOEWOTYTVUXBDPL-MLPAPPSSSA-N
XLogP2.00
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 921631
5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2883536
(5Z)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6248542
(5Z)-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2280157
4-[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 2914219
4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1319304
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1347392
(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6382376
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 987056
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 714802
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137044254
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1301945

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione (CID 817640) is (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione is Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is OEWOTYTVUXBDPL-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-9-5-11(6-13-16(21)19-17(22)18-13)10(2)20(9)12-3-4-14-15(7-12)24-8-23-14/h3-7H,8H2,1-2H3,(H2,18,19,21,22)/b13-6-.
What are the key properties of (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 325.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 817640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).