3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C24H18FN3O4S — CID 3467905

IUPAC3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H18FN3O4S/c1-13-9-16(14(2)27(13)18-7-3-5-15(10-18)23(31)32)11-20-21(29)26-24(33)28(22(20)30)19-8-4-6-17(25)12-19/h3-12H,1-2H3,(H,31,32)(H,26,29,33)
InChIKeyWRASOGFNVCPYLV-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.76
Rot. Bonds4

About 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 3467905) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID3467905
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC Name3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H18FN3O4S/c1-13-9-16(14(2)27(13)18-7-3-5-15(10-18)23(31)32)11-20-21(29)26-24(33)28(22(20)30)19-8-4-6-17(25)12-19/h3-12H,1-2H3,(H,31,32)(H,26,29,33)
InChIKeyWRASOGFNVCPYLV-UHFFFAOYSA-N
XLogP3.76
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.76
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': 'pyrrole_A(118)', '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 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid with MolForge

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Related Compounds

3-[5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5171338
(5Z)-1-(3-fluorophenyl)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025489
3-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4023959
3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4982976
3-[5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3506742
3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3295112
3-[5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3936514
5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3972854
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287
5-[3-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 3508017
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
4-[3-[(Z)-[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 23099848

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 3467905) is 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is WRASOGFNVCPYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-13-9-16(14(2)27(13)18-7-3-5-15(10-18)23(31)32)11-20-21(29)26-24(33)28(22(20)30)19-8-4-6-17(25)12-19/h3-12H,1-2H3,(H,31,32)(H,26,29,33).
What are the key properties of 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 463.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3467905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).