2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C27H20N4O2S — CID 5235248

IUPAC2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C27H20N4O2S/c1-2-33-21-12-8-9-18(15-21)25-19(17-30(29-25)20-10-4-3-5-11-20)16-24-26(32)31-23-14-7-6-13-22(23)28-27(31)34-24/h3-17H,2H2,1H3
InChIKeySPEJXQYDFWRZAF-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.71
Rot. Bonds5

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

2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5235248) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID5235248
Molecular FormulaC27H20N4O2S
Molecular Weight464.55 g/mol
Exact Mass464.13
IUPAC Name2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C27H20N4O2S/c1-2-33-21-12-8-9-18(15-21)25-19(17-30(29-25)20-10-4-3-5-11-20)16-24-26(32)31-23-14-7-6-13-22(23)28-27(31)34-24/h3-17H,2H2,1H3
InChIKeySPEJXQYDFWRZAF-UHFFFAOYSA-N
XLogP4.71
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3781530
2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2907738
3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 4700921
N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 3750893
(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1382147
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818755
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818749
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1396050
5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 18830007
5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4176455
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4251217
(5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818697

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5235248) is 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1.
What is the InChIKey of 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is SPEJXQYDFWRZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2S/c1-2-33-21-12-8-9-18(15-21)25-19(17-30(29-25)20-10-4-3-5-11-20)16-24-26(32)31-23-14-7-6-13-22(23)28-27(31)34-24/h3-17H,2H2,1H3.
What are the key properties of 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 464.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5235248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).