2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C28H20N4O2S — CID 2907738

IUPAC2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C28H20N4O2S/c1-2-16-34-22-14-12-19(13-15-22)26-20(18-31(30-26)21-8-4-3-5-9-21)17-25-27(33)32-24-11-7-6-10-23(24)29-28(32)35-25/h2-15,17-18H,1,16H2
InChIKeySUAQRVNHWYDGSU-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.87
Rot. Bonds6

About 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2907738) has the molecular formula C28H20N4O2S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2907738
Molecular FormulaC28H20N4O2S
Molecular Weight476.56 g/mol
Exact Mass476.13
IUPAC Name2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C28H20N4O2S/c1-2-16-34-22-14-12-19(13-15-22)26-20(18-31(30-26)21-8-4-3-5-9-21)17-25-27(33)32-24-11-7-6-10-23(24)29-28(32)35-25/h2-15,17-18H,1,16H2
InChIKeySUAQRVNHWYDGSU-UHFFFAOYSA-N
XLogP4.87
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5235248
5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269225
(5E)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6398331
2-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3781530
(5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821257
2-(3-methyl-1-benzofuran-2-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4509118
5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269244
N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 3750893
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431046
(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1382147
3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 4700921
(5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821489

Frequently Asked Questions

What is the IUPAC name of 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2907738) is 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)cc1.
What is the InChIKey of 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is SUAQRVNHWYDGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O2S/c1-2-16-34-22-14-12-19(13-15-22)26-20(18-31(30-26)21-8-4-3-5-9-21)17-25-27(33)32-24-11-7-6-10-23(24)29-28(32)35-25/h2-15,17-18H,1,16H2.
What are the key properties of 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 476.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2907738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).