2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H17N3O2S — CID 4892780

IUPAC2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1cccc(O)c1
InChIInChI=1S/C22H17N3O2S/c1-13-10-15(14(2)24(13)16-6-5-7-17(26)12-16)11-20-21(27)25-19-9-4-3-8-18(19)23-22(25)28-20/h3-12,26H,1-2H3
InChIKeyZXIUJWJBDHNGRT-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.57
Rot. Bonds2

About 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 4892780) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID4892780
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1cccc(O)c1
InChIInChI=1S/C22H17N3O2S/c1-13-10-15(14(2)24(13)16-6-5-7-17(26)12-16)11-20-21(27)25-19-9-4-3-8-18(19)23-22(25)28-20/h3-12,26H,1-2H3
InChIKeyZXIUJWJBDHNGRT-UHFFFAOYSA-N
XLogP3.57
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate
CID 1340964
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 1494150
2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2880885
(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124537378
2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2940155
(2Z)-2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1309312
(2Z)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1276570
(2Z)-2-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124538123
2-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3742907
4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 124546768
(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124546777

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 4892780) is 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1cccc(O)c1.
What is the InChIKey of 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is ZXIUJWJBDHNGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-13-10-15(14(2)24(13)16-6-5-7-17(26)12-16)11-20-21(27)25-19-9-4-3-8-18(19)23-22(25)28-20/h3-12,26H,1-2H3.
What are the key properties of 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 387.46 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 4892780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).