(2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H15FN4O2S — CID 1258239

IUPAC(2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCC(=O)n1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H15FN4O2S/c1-2-19(28)26-12-14(20(25-26)13-7-9-15(23)10-8-13)11-18-21(29)27-17-6-4-3-5-16(17)24-22(27)30-18/h3-12H,2H2,1H3/b18-11-
InChIKeyWAGMCPDZAUASTA-WQRHYEAKSA-N
MW418.45 g/mol
LogP3.51
Rot. Bonds3

About (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1258239) has the molecular formula C22H15FN4O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1258239
Molecular FormulaC22H15FN4O2S
Molecular Weight418.45 g/mol
Exact Mass418.09
IUPAC Name(2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCC(=O)n1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H15FN4O2S/c1-2-19(28)26-12-14(20(25-26)13-7-9-15(23)10-8-13)11-18-21(29)27-17-6-4-3-5-16(17)24-22(27)30-18/h3-12H,2H2,1H3/b18-11-
InChIKeyWAGMCPDZAUASTA-WQRHYEAKSA-N
XLogP3.51
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1258239) is (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCC(=O)n1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is WAGMCPDZAUASTA-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H15FN4O2S/c1-2-19(28)26-12-14(20(25-26)13-7-9-15(23)10-8-13)11-18-21(29)27-17-6-4-3-5-16(17)24-22(27)30-18/h3-12H,2H2,1H3/b18-11-.
What are the key properties of (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 418.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1258239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).