(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C24H21N3OS — CID 124537378

IUPAC(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCc1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1
InChIInChI=1S/C24H21N3OS/c1-4-17-9-11-19(12-10-17)26-15(2)13-18(16(26)3)14-22-23(28)27-21-8-6-5-7-20(21)25-24(27)29-22/h5-14H,4H2,1-3H3/b22-14-
InChIKeyUDFYAAVQXVKTRJ-HMAPJEAMSA-N
MW399.52 g/mol
LogP4.43
Rot. Bonds3

About (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124537378) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID124537378
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCc1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1
InChIInChI=1S/C24H21N3OS/c1-4-17-9-11-19(12-10-17)26-15(2)13-18(16(26)3)14-22-23(28)27-21-8-6-5-7-20(21)25-24(27)29-22/h5-14H,4H2,1-3H3/b22-14-
InChIKeyUDFYAAVQXVKTRJ-HMAPJEAMSA-N
XLogP4.43
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2880885
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
(2Z)-2-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124538123
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-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4892780
2-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3742907
(2Z)-2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1309312
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-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1276570
(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124546777
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124537378) is (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCc1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1.
What is the InChIKey of (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is UDFYAAVQXVKTRJ-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-4-17-9-11-19(12-10-17)26-15(2)13-18(16(26)3)14-22-23(28)27-21-8-6-5-7-20(21)25-24(27)29-22/h5-14H,4H2,1-3H3/b22-14-.
What are the key properties of (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 399.52 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124537378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).