4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

C19H15N3O4S — CID 2287904

IUPAC4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C(=O)NC1=S
InChIInChI=1S/C19H15N3O4S/c1-2-9-22-17(24)15(16(23)20-19(22)27)11-14-4-3-10-21(14)13-7-5-12(6-8-13)18(25)26/h2-8,10-11H,1,9H2,(H,25,26)(H,20,23,27)/b15-11+
InChIKeyAIASNBRHADCFPM-RVDMUPIBSA-N
MW381.41 g/mol
LogP1.99
Rot. Bonds5

About 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 2287904) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID2287904
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C(=O)NC1=S
InChIInChI=1S/C19H15N3O4S/c1-2-9-22-17(24)15(16(23)20-19(22)27)11-14-4-3-10-21(14)13-7-5-12(6-8-13)18(25)26/h2-8,10-11H,1,9H2,(H,25,26)(H,20,23,27)/b15-11+
InChIKeyAIASNBRHADCFPM-RVDMUPIBSA-N
XLogP1.99
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[2-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 2287905
(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288225
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209762
4-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1342015
4-[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126140064
1-methyl-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3995461
3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446
3-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 2172279
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
5-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90736770
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 2287904) is 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C(=O)NC1=S.
What is the InChIKey of 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is AIASNBRHADCFPM-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-2-9-22-17(24)15(16(23)20-19(22)27)11-14-4-3-10-21(14)13-7-5-12(6-8-13)18(25)26/h2-8,10-11H,1,9H2,(H,25,26)(H,20,23,27)/b15-11+.
What are the key properties of 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 381.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 2287904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).