(2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C24H19FN4O2S — CID 1044525

IUPAC(2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCC(=O)n1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H19FN4O2S/c1-4-21(30)28-12-16(22(27-28)15-5-7-17(25)8-6-15)11-20-23(31)29-19-10-14(3)13(2)9-18(19)26-24(29)32-20/h5-12H,4H2,1-3H3/b20-11+
InChIKeySFSQMRVEWGJMGC-RGVLZGJSSA-N
MW446.51 g/mol
LogP4.13
Rot. Bonds3

About (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1044525) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1044525
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name(2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCC(=O)n1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H19FN4O2S/c1-4-21(30)28-12-16(22(27-28)15-5-7-17(25)8-6-15)11-20-23(31)29-19-10-14(3)13(2)9-18(19)26-24(29)32-20/h5-12H,4H2,1-3H3/b20-11+
InChIKeySFSQMRVEWGJMGC-RGVLZGJSSA-N
XLogP4.13
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1044525) is (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCC(=O)n1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is SFSQMRVEWGJMGC-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-4-21(30)28-12-16(22(27-28)15-5-7-17(25)8-6-15)11-20-23(31)29-19-10-14(3)13(2)9-18(19)26-24(29)32-20/h5-12H,4H2,1-3H3/b20-11+.
What are the key properties of (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 446.51 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1044525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).