(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one

C20H19ClN6O2S — CID 19548967

IUPAC(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3cn(C)nc3C)C2=O)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C20H19ClN6O2S/c1-12-17(11-25(2)24-12)27-19(28)16(23-20(27)30)7-13-4-5-18(29-3)14(6-13)9-26-10-15(21)8-22-26/h4-8,10-11H,9H2,1-3H3,(H,23,30)/b16-7+
InChIKeyRVUJFVXASWJEJF-FRKPEAEDSA-N
MW442.93 g/mol
LogP2.90
Rot. Bonds5

About (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548967) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548967
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3cn(C)nc3C)C2=O)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C20H19ClN6O2S/c1-12-17(11-25(2)24-12)27-19(28)16(23-20(27)30)7-13-4-5-18(29-3)14(6-13)9-26-10-15(21)8-22-26/h4-8,10-11H,9H2,1-3H3,(H,23,30)/b16-7+
InChIKeyRVUJFVXASWJEJF-FRKPEAEDSA-N
XLogP2.90
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548860
(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548895
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548974
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548822
(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547989
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548919
(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545467
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 29108775
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548048

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (CID 19548967) is (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3cn(C)nc3C)C2=O)cc1Cn1cc(Cl)cn1.
What is the InChIKey of (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RVUJFVXASWJEJF-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-12-17(11-25(2)24-12)27-19(28)16(23-20(27)30)7-13-4-5-18(29-3)14(6-13)9-26-10-15(21)8-22-26/h4-8,10-11H,9H2,1-3H3,(H,23,30)/b16-7+.
What are the key properties of (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 442.93 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).