(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C23H18N4O2S — CID 5343988

IUPAC(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCC(=O)n1cc(/C=c2/sc3nc4c(C)cc(C)cc4n3c2=O)c(-c2ccccc2)n1
InChIInChI=1S/C23H18N4O2S/c1-13-9-14(2)20-18(10-13)27-22(29)19(30-23(27)24-20)11-17-12-26(15(3)28)25-21(17)16-7-5-4-6-8-16/h4-12H,1-3H3/b19-11+
InChIKeyFBUAZOCNCZXVRH-YBFXNURJSA-N
MW414.49 g/mol
LogP3.60
Rot. Bonds2

About (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5343988) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID5343988
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCC(=O)n1cc(/C=c2/sc3nc4c(C)cc(C)cc4n3c2=O)c(-c2ccccc2)n1
InChIInChI=1S/C23H18N4O2S/c1-13-9-14(2)20-18(10-13)27-22(29)19(30-23(27)24-20)11-17-12-26(15(3)28)25-21(17)16-7-5-4-6-8-16/h4-12H,1-3H3/b19-11+
InChIKeyFBUAZOCNCZXVRH-YBFXNURJSA-N
XLogP3.60
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1109908
2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3269481
5,7-dimethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1001420
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2054773
2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4571602
(2E)-2-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1044525
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5146943
N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7115460
2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2860637
2-[(2-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 803117
6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4504013
5-methyl-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2902320

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5343988) is (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CC(=O)n1cc(/C=c2/sc3nc4c(C)cc(C)cc4n3c2=O)c(-c2ccccc2)n1.
What is the InChIKey of (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is FBUAZOCNCZXVRH-YBFXNURJSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-13-9-14(2)20-18(10-13)27-22(29)19(30-23(27)24-20)11-17-12-26(15(3)28)25-21(17)16-7-5-4-6-8-16/h4-12H,1-3H3/b19-11+.
What are the key properties of (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 414.49 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5343988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).