methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate

C19H15N3O4S — CID 126398232

IUPACmethyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C3/NC(=S)NC3=O)c3ccccc32)o1
InChIInChI=1S/C19H15N3O4S/c1-25-18(24)16-7-6-12(26-16)10-22-9-11(13-4-2-3-5-15(13)22)8-14-17(23)21-19(27)20-14/h2-9H,10H2,1H3,(H2,20,21,23,27)/b14-8+
InChIKeyRZJABTHZIJIVBZ-RIYZIHGNSA-N
MW381.41 g/mol
LogP2.41
Rot. Bonds4

About methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126398232) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126398232
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Namemethyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C3/NC(=S)NC3=O)c3ccccc32)o1
InChIInChI=1S/C19H15N3O4S/c1-25-18(24)16-7-6-12(26-16)10-22-9-11(13-4-2-3-5-15(13)22)8-14-17(23)21-19(27)20-14/h2-9H,10H2,1H3,(H2,20,21,23,27)/b14-8+
InChIKeyRZJABTHZIJIVBZ-RIYZIHGNSA-N
XLogP2.41
TPSA85.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(4Z)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281448
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]-2-sulfanylideneimidazolidin-4-one
CID 162786971
methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398646
methyl 5-[[3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398796
(5E)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 50872323
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395296
methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398157
methyl 5-[[3-[(Z)-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 137156049
methyl 5-[[(5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6370576
methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126394079

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126398232) is methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C3/NC(=S)NC3=O)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is RZJABTHZIJIVBZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-25-18(24)16-7-6-12(26-16)10-22-9-11(13-4-2-3-5-15(13)22)8-14-17(23)21-19(27)20-14/h2-9H,10H2,1H3,(H2,20,21,23,27)/b14-8+.
What are the key properties of methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126398232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).