(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C23H17FN4O2S — CID 5292191

IUPAC(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCC(=O)n1cc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H17FN4O2S/c1-12-4-9-18-20(13(12)2)25-23-28(18)22(30)19(31-23)10-16-11-27(14(3)29)26-21(16)15-5-7-17(24)8-6-15/h4-11H,1-3H3/b19-10-
InChIKeyICKFSSKLAKFBAH-GRSHGNNSSA-N
MW432.48 g/mol
LogP3.74
Rot. Bonds2

About (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5292191) has the molecular formula C23H17FN4O2S and a molecular weight of 432.48 g/mol. Its IUPAC name is (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID5292191
Molecular FormulaC23H17FN4O2S
Molecular Weight432.48 g/mol
Exact Mass432.11
IUPAC Name(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCC(=O)n1cc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H17FN4O2S/c1-12-4-9-18-20(13(12)2)25-23-28(18)22(30)19(31-23)10-16-11-27(14(3)29)26-21(16)15-5-7-17(24)8-6-15/h4-11H,1-3H3/b19-10-
InChIKeyICKFSSKLAKFBAH-GRSHGNNSSA-N
XLogP3.74
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.74
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]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5292191) is (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[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]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CC(=O)n1cc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is ICKFSSKLAKFBAH-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H17FN4O2S/c1-12-4-9-18-20(13(12)2)25-23-28(18)22(30)19(31-23)10-16-11-27(14(3)29)26-21(16)15-5-7-17(24)8-6-15/h4-11H,1-3H3/b19-10-.
What are the key properties of (2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 432.48 g/mol, XLogP of 3.74, 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]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5292191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).