2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C20H18N2O2S — CID 4264144

IUPAC2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C20H18N2O2S/c1-2-3-12-24-15-10-8-14(9-11-15)13-18-19(23)22-17-7-5-4-6-16(17)21-20(22)25-18/h4-11,13H,2-3,12H2,1H3
InChIKeyRNOGUFZSTQFBIF-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.64
Rot. Bonds5

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

2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 4264144) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID4264144
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C20H18N2O2S/c1-2-3-12-24-15-10-8-14(9-11-15)13-18-19(23)22-17-7-5-4-6-16(17)21-20(22)25-18/h4-11,13H,2-3,12H2,1H3
InChIKeyRNOGUFZSTQFBIF-UHFFFAOYSA-N
XLogP3.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3792512
ethyl 2-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
CID 1276627
(2Z)-2-[[4-(cyclopropylmethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5455647
(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6254916
(2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6112650
2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3701402
ethane;(2Z)-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 123140194
2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3769452
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1006631
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2869406
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3735817
4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]benzonitrile
CID 92967136

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 4264144) is 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is RNOGUFZSTQFBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-2-3-12-24-15-10-8-14(9-11-15)13-18-19(23)22-17-7-5-4-6-16(17)21-20(22)25-18/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 350.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 4264144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).