5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid

C21H17N3O5S — CID 3912807

IUPAC5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESCN1C(=O)C(=Cc2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C(=O)N(C)C1=S
InChIInChI=1S/C21H17N3O5S/c1-22-18(25)15(19(26)23(2)21(22)30)9-12-10-24(16-6-4-3-5-14(12)16)11-13-7-8-17(29-13)20(27)28/h3-10H,11H2,1-2H3,(H,27,28)
InChIKeyYTKSSEUZCXCMQZ-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.58
Rot. Bonds4

About 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid

5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 3912807) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID3912807
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESCN1C(=O)C(=Cc2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C(=O)N(C)C1=S
InChIInChI=1S/C21H17N3O5S/c1-22-18(25)15(19(26)23(2)21(22)30)9-12-10-24(16-6-4-3-5-14(12)16)11-13-7-8-17(29-13)20(27)28/h3-10H,11H2,1-2H3,(H,27,28)
InChIKeyYTKSSEUZCXCMQZ-UHFFFAOYSA-N
XLogP2.58
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}

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Related Compounds

5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid
CID 117098458
5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 4315500
methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398232
5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 4043420
5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 2978456
methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395296
1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 171988460
(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one
CID 5293756
5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 73212766
methyl 5-[[3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396663
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477
methyl 5-[[3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398796

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid (CID 3912807) is 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid is CN1C(=O)C(=Cc2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C(=O)N(C)C1=S.
What is the InChIKey of 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is YTKSSEUZCXCMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-22-18(25)15(19(26)23(2)21(22)30)9-12-10-24(16-6-4-3-5-14(12)16)11-13-7-8-17(29-13)20(27)28/h3-10H,11H2,1-2H3,(H,27,28).
What are the key properties of 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3912807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).