(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C31H34N2O4S — CID 19546683

IUPAC(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(COc3cc(C)ccc3C(C)(C)C)c2)NC1=S
InChIInChI=1S/C31H34N2O4S/c1-7-36-27-11-9-8-10-25(27)33-29(34)24(32-30(33)38)18-21-13-15-26(35-6)22(17-21)19-37-28-16-20(2)12-14-23(28)31(3,4)5/h8-18H,7,19H2,1-6H3,(H,32,38)/b24-18+
InChIKeyDPLZWXRLXLMOAE-HKOYGPOVSA-N
MW530.69 g/mol
LogP6.54
Rot. Bonds8

About (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546683) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546683
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC Name(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(COc3cc(C)ccc3C(C)(C)C)c2)NC1=S
InChIInChI=1S/C31H34N2O4S/c1-7-36-27-11-9-8-10-25(27)33-29(34)24(32-30(33)38)18-21-13-15-26(35-6)22(17-21)19-37-28-16-20(2)12-14-23(28)31(3,4)5/h8-18H,7,19H2,1-6H3,(H,32,38)/b24-18+
InChIKeyDPLZWXRLXLMOAE-HKOYGPOVSA-N
XLogP6.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.54
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-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546606
(5E)-3-(2-ethoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546569
(5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548066
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546806
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546723
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289839
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
(5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545830
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546683) is (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(COc3cc(C)ccc3C(C)(C)C)c2)NC1=S.
What is the InChIKey of (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DPLZWXRLXLMOAE-HKOYGPOVSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-7-36-27-11-9-8-10-25(27)33-29(34)24(32-30(33)38)18-21-13-15-26(35-6)22(17-21)19-37-28-16-20(2)12-14-23(28)31(3,4)5/h8-18H,7,19H2,1-6H3,(H,32,38)/b24-18+.
What are the key properties of (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 530.69 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).