(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C17H11BrN2O2S — CID 1245045

IUPAC(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br
InChIInChI=1S/C17H11BrN2O2S/c1-22-14-7-6-10(8-11(14)18)9-15-16(21)20-13-5-3-2-4-12(13)19-17(20)23-15/h2-9H,1H3/b15-9-
InChIKeyRUYDTVDLSKUGRI-DHDCSXOGSA-N
MW387.26 g/mol
LogP3.23
Rot. Bonds2

About (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1245045) has the molecular formula C17H11BrN2O2S and a molecular weight of 387.26 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1245045
Molecular FormulaC17H11BrN2O2S
Molecular Weight387.26 g/mol
Exact Mass385.97
IUPAC Name(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br
InChIInChI=1S/C17H11BrN2O2S/c1-22-14-7-6-10(8-11(14)18)9-15-16(21)20-13-5-3-2-4-12(13)19-17(20)23-15/h2-9H,1H3/b15-9-
InChIKeyRUYDTVDLSKUGRI-DHDCSXOGSA-N
XLogP3.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1245045) is (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br.
What is the InChIKey of (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is RUYDTVDLSKUGRI-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11BrN2O2S/c1-22-14-7-6-10(8-11(14)18)9-15-16(21)20-13-5-3-2-4-12(13)19-17(20)23-15/h2-9H,1H3/b15-9-.
What are the key properties of (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 387.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1245045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).