methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate

C16H15N3O3S — CID 44714358

IUPACmethyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\NC(=S)N(C)C2=O)c2ccccc21
InChIInChI=1S/C16H15N3O3S/c1-18-15(21)12(17-16(18)23)7-10-8-19(9-14(20)22-2)13-6-4-3-5-11(10)13/h3-8H,9H2,1-2H3,(H,17,23)/b12-7-
InChIKeyTZEXQEKNXXYISC-GHXNOFRVSA-N
MW329.38 g/mol
LogP1.50
Rot. Bonds3

About methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate

methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate (PubChem CID 44714358) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
PubChem CID44714358
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\NC(=S)N(C)C2=O)c2ccccc21
InChIInChI=1S/C16H15N3O3S/c1-18-15(21)12(17-16(18)23)7-10-8-19(9-14(20)22-2)13-6-4-3-5-11(10)13/h3-8H,9H2,1-2H3,(H,17,23)/b12-7-
InChIKeyTZEXQEKNXXYISC-GHXNOFRVSA-N
XLogP1.50
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 126196064
methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 6182984
(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714377
(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714236
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
CID 1005307
methyl 2-[5-[(1-benzylindol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1021142
methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 126237831
methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372771
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate
CID 155388733
methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4032992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate (CID 44714358) is methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\NC(=S)N(C)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is TZEXQEKNXXYISC-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-18-15(21)12(17-16(18)23)7-10-8-19(9-14(20)22-2)13-6-4-3-5-11(10)13/h3-8H,9H2,1-2H3,(H,17,23)/b12-7-.
What are the key properties of methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate?
methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 329.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 44714358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).