(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one

C21H22N2O4S — CID 19548400

IUPAC(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
SMILESCOc1cc(OC)c(OC)cc1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C21H22N2O4S/c1-13(14-8-6-5-7-9-14)23-20(24)16(22-21(23)28)10-15-11-18(26-3)19(27-4)12-17(15)25-2/h5-13H,1-4H3,(H,22,28)/b16-10-
InChIKeyZYZYPHUNLPNWQW-YBEGLDIGSA-N
MW398.48 g/mol
LogP3.53
Rot. Bonds6

About (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one

(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one (PubChem CID 19548400) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
PubChem CID19548400
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
SMILESCOc1cc(OC)c(OC)cc1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C21H22N2O4S/c1-13(14-8-6-5-7-9-14)23-20(24)16(22-21(23)28)10-15-11-18(26-3)19(27-4)12-17(15)25-2/h5-13H,1-4H3,(H,22,28)/b16-10-
InChIKeyZYZYPHUNLPNWQW-YBEGLDIGSA-N
XLogP3.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.53
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

(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548529
(5Z)-5-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606
(5Z)-5-[[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548441
(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 17376880
(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548519
(5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548485
(5Z)-5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548382
(5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
CID 29089497
(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548396
(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786746
(5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548502
(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 19548481

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The IUPAC name of (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one (CID 19548400) is (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The canonical SMILES for (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one is COc1cc(OC)c(OC)cc1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O.
What is the InChIKey of (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The InChIKey is ZYZYPHUNLPNWQW-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13(14-8-6-5-7-9-14)23-20(24)16(22-21(23)28)10-15-11-18(26-3)19(27-4)12-17(15)25-2/h5-13H,1-4H3,(H,22,28)/b16-10-.
What are the key properties of (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one has a molecular weight of 398.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one is sourced from PubChem (CID 19548400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).