(5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C15H18N2O3S — CID 93017327

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC[C@H](C)N1C(=O)/C(=C\c2cccc(O)c2O)N(C)C1=S
InChIInChI=1S/C15H18N2O3S/c1-4-9(2)17-14(20)11(16(3)15(17)21)8-10-6-5-7-12(18)13(10)19/h5-9,18-19H,4H2,1-3H3/b11-8+/t9-/m0/s1
InChIKeyKWZKWVTVWSZVJO-OHMLCJAVSA-N
MW306.39 g/mol
LogP2.30
Rot. Bonds3

About (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 93017327) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID93017327
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC[C@H](C)N1C(=O)/C(=C\c2cccc(O)c2O)N(C)C1=S
InChIInChI=1S/C15H18N2O3S/c1-4-9(2)17-14(20)11(16(3)15(17)21)8-10-6-5-7-12(18)13(10)19/h5-9,18-19H,4H2,1-3H3/b11-8+/t9-/m0/s1
InChIKeyKWZKWVTVWSZVJO-OHMLCJAVSA-N
XLogP2.30
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 93017327) is (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CC[C@H](C)N1C(=O)/C(=C\c2cccc(O)c2O)N(C)C1=S.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KWZKWVTVWSZVJO-OHMLCJAVSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-9(2)17-14(20)11(16(3)15(17)21)8-10-6-5-7-12(18)13(10)19/h5-9,18-19H,4H2,1-3H3/b11-8+/t9-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 93017327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).