(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C18H15N3OS — CID 682128

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCN(C)c1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C18H15N3OS/c1-20(2)13-9-7-12(8-10-13)11-16-17(22)21-15-6-4-3-5-14(15)19-18(21)23-16/h3-11H,1-2H3/b16-11+
InChIKeySUVAYMBUCQBFFX-LFIBNONCSA-N
MW321.41 g/mol
LogP2.52
Rot. Bonds2

About (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 682128) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID682128
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCN(C)c1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C18H15N3OS/c1-20(2)13-9-7-12(8-10-13)11-16-17(22)21-15-6-4-3-5-14(15)19-18(21)23-16/h3-11H,1-2H3/b16-11+
InChIKeySUVAYMBUCQBFFX-LFIBNONCSA-N
XLogP2.52
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 682128) is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CN(C)c1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is SUVAYMBUCQBFFX-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-20(2)13-9-7-12(8-10-13)11-16-17(22)21-15-6-4-3-5-14(15)19-18(21)23-16/h3-11H,1-2H3/b16-11+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 321.41 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 682128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).