(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one

C32H26N4O2S2 — CID 5293429

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
SMILESCN(C)c1ccc(/C=C2/N=C(SCC(=O)N3c4ccccc4Sc4ccccc43)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C32H26N4O2S2/c1-34(2)23-18-16-22(17-19-23)20-25-31(38)35(24-10-4-3-5-11-24)32(33-25)39-21-30(37)36-26-12-6-8-14-28(26)40-29-15-9-7-13-27(29)36/h3-20H,21H2,1-2H3/b25-20+
InChIKeyNTKDYWQESJCENS-LKUDQCMESA-N
MW562.72 g/mol
LogP7.06
Rot. Bonds5

About (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one (PubChem CID 5293429) has the molecular formula C32H26N4O2S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
PubChem CID5293429
Molecular FormulaC32H26N4O2S2
Molecular Weight562.72 g/mol
Exact Mass562.15
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
SMILESCN(C)c1ccc(/C=C2/N=C(SCC(=O)N3c4ccccc4Sc4ccccc43)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C32H26N4O2S2/c1-34(2)23-18-16-22(17-19-23)20-25-31(38)35(24-10-4-3-5-11-24)32(33-25)39-21-30(37)36-26-12-6-8-14-28(26)40-29-15-9-7-13-27(29)36/h3-20H,21H2,1-2H3/b25-20+
InChIKeyNTKDYWQESJCENS-LKUDQCMESA-N
XLogP7.06
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one (CID 5293429) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one is CN(C)c1ccc(/C=C2/N=C(SCC(=O)N3c4ccccc4Sc4ccccc43)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one?
The InChIKey is NTKDYWQESJCENS-LKUDQCMESA-N. The full InChI is InChI=1S/C32H26N4O2S2/c1-34(2)23-18-16-22(17-19-23)20-25-31(38)35(24-10-4-3-5-11-24)32(33-25)39-21-30(37)36-26-12-6-8-14-28(26)40-29-15-9-7-13-27(29)36/h3-20H,21H2,1-2H3/b25-20+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one has a molecular weight of 562.72 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one is sourced from PubChem (CID 5293429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).