(2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C23H19N3OS — CID 2263502

IUPAC(2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1
InChIInChI=1S/C23H19N3OS/c1-14-8-10-18(11-9-14)25-15(2)12-17(16(25)3)13-21-22(27)26-20-7-5-4-6-19(20)24-23(26)28-21/h4-13H,1-3H3/b21-13+
InChIKeyDHKPHKWBWSLFKR-FYJGNVAPSA-N
MW385.49 g/mol
LogP4.17
Rot. Bonds2

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

(2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2263502) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2263502
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name(2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1
InChIInChI=1S/C23H19N3OS/c1-14-8-10-18(11-9-14)25-15(2)12-17(16(25)3)13-21-22(27)26-20-7-5-4-6-19(20)24-23(26)28-21/h4-13H,1-3H3/b21-13+
InChIKeyDHKPHKWBWSLFKR-FYJGNVAPSA-N
XLogP4.17
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2263502) is (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1.
What is the InChIKey of (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is DHKPHKWBWSLFKR-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-14-8-10-18(11-9-14)25-15(2)12-17(16(25)3)13-21-22(27)26-20-7-5-4-6-19(20)24-23(26)28-21/h4-13H,1-3H3/b21-13+.
What are the key properties of (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 385.49 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2263502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).