(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H15FN4O2S — CID 5292187

IUPAC(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCC(=O)n1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H15FN4O2S/c1-12-4-3-5-17-19(12)24-22-27(17)21(29)18(30-22)10-15-11-26(13(2)28)25-20(15)14-6-8-16(23)9-7-14/h3-11H,1-2H3/b18-10-
InChIKeyVDZQNQOJRQFARB-ZDLGFXPLSA-N
MW418.45 g/mol
LogP3.43
Rot. Bonds2

About (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5292187) has the molecular formula C22H15FN4O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID5292187
Molecular FormulaC22H15FN4O2S
Molecular Weight418.45 g/mol
Exact Mass418.09
IUPAC Name(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCC(=O)n1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H15FN4O2S/c1-12-4-3-5-17-19(12)24-22-27(17)21(29)18(30-22)10-15-11-26(13(2)28)25-20(15)14-6-8-16(23)9-7-14/h3-11H,1-2H3/b18-10-
InChIKeyVDZQNQOJRQFARB-ZDLGFXPLSA-N
XLogP3.43
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5292187) is (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CC(=O)n1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is VDZQNQOJRQFARB-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H15FN4O2S/c1-12-4-3-5-17-19(12)24-22-27(17)21(29)18(30-22)10-15-11-26(13(2)28)25-20(15)14-6-8-16(23)9-7-14/h3-11H,1-2H3/b18-10-.
What are the key properties of (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 418.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5292187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).