(2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C20H13N3OS — CID 674840

IUPAC(2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C\c2cccn2-c2ccccc2)sc2nc3ccccc3n12
InChIInChI=1S/C20H13N3OS/c24-19-18(25-20-21-16-10-4-5-11-17(16)23(19)20)13-15-9-6-12-22(15)14-7-2-1-3-8-14/h1-13H/b18-13+
InChIKeyXDJMEYYASIYPFR-QGOAFFKASA-N
MW343.41 g/mol
LogP3.25
Rot. Bonds2

About (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 674840) has the molecular formula C20H13N3OS and a molecular weight of 343.41 g/mol. Its IUPAC name is (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID674840
Molecular FormulaC20H13N3OS
Molecular Weight343.41 g/mol
Exact Mass343.08
IUPAC Name(2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C\c2cccn2-c2ccccc2)sc2nc3ccccc3n12
InChIInChI=1S/C20H13N3OS/c24-19-18(25-20-21-16-10-4-5-11-17(16)23(19)20)13-15-9-6-12-22(15)14-7-2-1-3-8-14/h1-13H/b18-13+
InChIKeyXDJMEYYASIYPFR-QGOAFFKASA-N
XLogP3.25
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 674840) is (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C\c2cccn2-c2ccccc2)sc2nc3ccccc3n12.
What is the InChIKey of (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is XDJMEYYASIYPFR-QGOAFFKASA-N. The full InChI is InChI=1S/C20H13N3OS/c24-19-18(25-20-21-16-10-4-5-11-17(16)23(19)20)13-15-9-6-12-22(15)14-7-2-1-3-8-14/h1-13H/b18-13+.
What are the key properties of (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 343.41 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-phenylpyrrol-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 674840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).