(5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one

C21H28N2O2S — CID 19547411

IUPAC(5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCCCCC(=C/c1ccccc1)/C=C1/NC(=S)N(CCCOC)C1=O
InChIInChI=1S/C21H28N2O2S/c1-3-4-6-12-18(15-17-10-7-5-8-11-17)16-19-20(24)23(21(26)22-19)13-9-14-25-2/h5,7-8,10-11,15-16H,3-4,6,9,12-14H2,1-2H3,(H,22,26)/b18-15-,19-16+
InChIKeyNBRYZRNJFSNYAF-CRZGPPRLSA-N
MW372.53 g/mol
LogP4.29
Rot. Bonds10

About (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547411) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547411
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCCCCC(=C/c1ccccc1)/C=C1/NC(=S)N(CCCOC)C1=O
InChIInChI=1S/C21H28N2O2S/c1-3-4-6-12-18(15-17-10-7-5-8-11-17)16-19-20(24)23(21(26)22-19)13-9-14-25-2/h5,7-8,10-11,15-16H,3-4,6,9,12-14H2,1-2H3,(H,22,26)/b18-15-,19-16+
InChIKeyNBRYZRNJFSNYAF-CRZGPPRLSA-N
XLogP4.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(3-methoxypropyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547255
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545431
(5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547236
(5E)-3-butyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545490
2-[1-[5-(2-benzylideneoctylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid
CID 54074927
(2E)-2-benzylideneheptanoic acid
CID 14318164
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 6209982
methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate
CID 139785086
(NZ)-N-[(2E)-2-benzylideneheptylidene]hydroxylamine
CID 5356023
(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545503
2-benzylidene-4-methoxybutanoic acid
CID 150039493
(5Z)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 51110726

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547411) is (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is CCCCCC(=C/c1ccccc1)/C=C1/NC(=S)N(CCCOC)C1=O.
What is the InChIKey of (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NBRYZRNJFSNYAF-CRZGPPRLSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-3-4-6-12-18(15-17-10-7-5-8-11-17)16-19-20(24)23(21(26)22-19)13-9-14-25-2/h5,7-8,10-11,15-16H,3-4,6,9,12-14H2,1-2H3,(H,22,26)/b18-15-,19-16+.
What are the key properties of (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 372.53 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2Z)-2-benzylideneheptylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).