(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H25N5O3S — CID 19548987

IUPAC(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2ccc(OCCN3CCOCC3)cc2)NC1=S
InChIInChI=1S/C21H25N5O3S/c1-15-19(14-24(2)23-15)26-20(27)18(22-21(26)30)13-16-3-5-17(6-4-16)29-12-9-25-7-10-28-11-8-25/h3-6,13-14H,7-12H2,1-2H3,(H,22,30)/b18-13+
InChIKeyIYEVNACIBBAINN-QGOAFFKASA-N
MW427.53 g/mol
LogP1.70
Rot. Bonds6

About (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548987) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19548987
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2ccc(OCCN3CCOCC3)cc2)NC1=S
InChIInChI=1S/C21H25N5O3S/c1-15-19(14-24(2)23-15)26-20(27)18(22-21(26)30)13-16-3-5-17(6-4-16)29-12-9-25-7-10-28-11-8-25/h3-6,13-14H,7-12H2,1-2H3,(H,22,30)/b18-13+
InChIKeyIYEVNACIBBAINN-QGOAFFKASA-N
XLogP1.70
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.70
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)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546503
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548974
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548822
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548311
(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548895
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
(5E)-3-(2-methylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510503
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548955
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548860

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19548987) is (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1nn(C)cc1N1C(=O)/C(=C\c2ccc(OCCN3CCOCC3)cc2)NC1=S.
What is the InChIKey of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IYEVNACIBBAINN-QGOAFFKASA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15-19(14-24(2)23-15)26-20(27)18(22-21(26)30)13-16-3-5-17(6-4-16)29-12-9-25-7-10-28-11-8-25/h3-6,13-14H,7-12H2,1-2H3,(H,22,30)/b18-13+.
What are the key properties of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 427.53 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).