(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C17H14N2O3S — CID 127043502

IUPAC(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1O
InChIInChI=1S/C17H14N2O3S/c1-18-13(10-11-6-5-9-14(20)15(11)21)16(22)19(17(18)23)12-7-3-2-4-8-12/h2-10,20-21H,1H3/b13-10-
InChIKeyFTDRGUWUBSRADZ-RAXLEYEMSA-N
MW326.38 g/mol
LogP2.70
Rot. Bonds2

About (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 127043502) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID127043502
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1O
InChIInChI=1S/C17H14N2O3S/c1-18-13(10-11-6-5-9-14(20)15(11)21)16(22)19(17(18)23)12-7-3-2-4-8-12/h2-10,20-21H,1H3/b13-10-
InChIKeyFTDRGUWUBSRADZ-RAXLEYEMSA-N
XLogP2.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.70
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 (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 127043502) is (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1O.
What is the InChIKey of (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FTDRGUWUBSRADZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-18-13(10-11-6-5-9-14(20)15(11)21)16(22)19(17(18)23)12-7-3-2-4-8-12/h2-10,20-21H,1H3/b13-10-.
What are the key properties of (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 326.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 127043502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).