5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one

C20H19N3O5S — CID 71958288

IUPAC5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)C(=Cc2cccc(OCCO)c2)N(C)C1=S
InChIInChI=1S/C20H19N3O5S/c1-13-10-15(23(26)27)6-7-17(13)22-19(25)18(21(2)20(22)29)12-14-4-3-5-16(11-14)28-9-8-24/h3-7,10-12,24H,8-9H2,1-2H3
InChIKeyPBKAIGHOCSNBSW-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.88
Rot. Bonds6

About 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one

5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 71958288) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID71958288
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)C(=Cc2cccc(OCCO)c2)N(C)C1=S
InChIInChI=1S/C20H19N3O5S/c1-13-10-15(23(26)27)6-7-17(13)22-19(25)18(21(2)20(22)29)12-14-4-3-5-16(11-14)28-9-8-24/h3-7,10-12,24H,8-9H2,1-2H3
InChIKeyPBKAIGHOCSNBSW-UHFFFAOYSA-N
XLogP2.88
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46102298
(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180842
1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2285821
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713784
(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51664187
(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713780
(5Z)-5-[[3-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1025793
(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357816
(5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46102277
3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71958287
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336879
5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4284559

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one (CID 71958288) is 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one is Cc1cc([N+](=O)[O-])ccc1N1C(=O)C(=Cc2cccc(OCCO)c2)N(C)C1=S.
What is the InChIKey of 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PBKAIGHOCSNBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-13-10-15(23(26)27)6-7-17(13)22-19(25)18(21(2)20(22)29)12-14-4-3-5-16(11-14)28-9-8-24/h3-7,10-12,24H,8-9H2,1-2H3.
What are the key properties of 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one?
5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 413.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 71958288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).