(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C23H24N2O4S — CID 19546100

IUPAC(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C23H24N2O4S/c1-27-21-13-17(9-10-20(21)29-15-16-6-3-2-4-7-16)12-19-22(26)25(23(30)24-19)14-18-8-5-11-28-18/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3,(H,24,30)/b19-12+
InChIKeyBDNJMFIAABSCHQ-XDHOZWIPSA-N
MW424.52 g/mol
LogP3.51
Rot. Bonds7

About (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546100) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546100
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C23H24N2O4S/c1-27-21-13-17(9-10-20(21)29-15-16-6-3-2-4-7-16)12-19-22(26)25(23(30)24-19)14-18-8-5-11-28-18/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3,(H,24,30)/b19-12+
InChIKeyBDNJMFIAABSCHQ-XDHOZWIPSA-N
XLogP3.51
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.51
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'}

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Related Compounds

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546263
(5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546219
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 51391165
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546247
(5E)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546133
(5Z)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 6516024
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 838600
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 1021597
3-(4-chlorophenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4073281
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6295524
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510509

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 19546100) is (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)ccc1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BDNJMFIAABSCHQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-27-21-13-17(9-10-20(21)29-15-16-6-3-2-4-7-16)12-19-22(26)25(23(30)24-19)14-18-8-5-11-28-18/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3,(H,24,30)/b19-12+.
What are the key properties of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 424.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).