(5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C20H22N4O3S — CID 19546219

IUPAC(5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)cc1Cn1cccn1
InChIInChI=1S/C20H22N4O3S/c1-26-18-6-5-14(10-15(18)12-23-8-3-7-21-23)11-17-19(25)24(20(28)22-17)13-16-4-2-9-27-16/h3,5-8,10-11,16H,2,4,9,12-13H2,1H3,(H,22,28)/b17-11+
InChIKeyDTMOQROIXPHAPG-GZTJUZNOSA-N
MW398.49 g/mol
LogP2.18
Rot. Bonds6

About (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546219) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546219
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)cc1Cn1cccn1
InChIInChI=1S/C20H22N4O3S/c1-26-18-6-5-14(10-15(18)12-23-8-3-7-21-23)11-17-19(25)24(20(28)22-17)13-16-4-2-9-27-16/h3,5-8,10-11,16H,2,4,9,12-13H2,1H3,(H,22,28)/b17-11+
InChIKeyDTMOQROIXPHAPG-GZTJUZNOSA-N
XLogP2.18
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548691
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546263
(5E)-3-(3-methoxypropyl)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547347
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546253
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546100
(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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 19546219) is (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)cc1Cn1cccn1.
What is the InChIKey of (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DTMOQROIXPHAPG-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-26-18-6-5-14(10-15(18)12-23-8-3-7-21-23)11-17-19(25)24(20(28)22-17)13-16-4-2-9-27-16/h3,5-8,10-11,16H,2,4,9,12-13H2,1H3,(H,22,28)/b17-11+.
What are the key properties of (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 398.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).