2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C32H22N2O2S — CID 3809069

IUPAC2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1ccc(C2C(C=c3sc4nc5ccccc5n4c3=O)=C(c3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C32H22N2O2S/c1-20-15-17-21(18-16-20)29-23-11-5-8-14-27(23)36-30(22-9-3-2-4-10-22)24(29)19-28-31(35)34-26-13-7-6-12-25(26)33-32(34)37-28/h2-19,29H,1H3
InChIKeyZIYKUUJPXUELKH-UHFFFAOYSA-N
MW498.61 g/mol
LogP6.35
Rot. Bonds3

About 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3809069) has the molecular formula C32H22N2O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3809069
Molecular FormulaC32H22N2O2S
Molecular Weight498.61 g/mol
Exact Mass498.14
IUPAC Name2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1ccc(C2C(C=c3sc4nc5ccccc5n4c3=O)=C(c3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C32H22N2O2S/c1-20-15-17-21(18-16-20)29-23-11-5-8-14-27(23)36-30(22-9-3-2-4-10-22)24(29)19-28-31(35)34-26-13-7-6-12-25(26)33-32(34)37-28/h2-19,29H,1H3
InChIKeyZIYKUUJPXUELKH-UHFFFAOYSA-N
XLogP6.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2875601
2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2891497
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
1-[(4R)-4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]-N-phenylmethanimine
CID 40544814
2-[[4-(N-methylanilino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3550266
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 682128
N-(2-bromophenyl)-1-[(4S)-4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methanimine
CID 27046835
4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]benzonitrile
CID 92967136
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3126656
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3800682

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3809069) is 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1ccc(C2C(C=c3sc4nc5ccccc5n4c3=O)=C(c3ccccc3)Oc3ccccc32)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is ZIYKUUJPXUELKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O2S/c1-20-15-17-21(18-16-20)29-23-11-5-8-14-27(23)36-30(22-9-3-2-4-10-22)24(29)19-28-31(35)34-26-13-7-6-12-25(26)33-32(34)37-28/h2-19,29H,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 498.61 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3809069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).