2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C32H20BrN3OS — CID 3117832

IUPAC2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)sc2nc3ccccc3n12
InChIInChI=1S/C32H20BrN3OS/c33-24-15-17-25(18-16-24)35-28(21-9-3-1-4-10-21)19-23(30(35)22-11-5-2-6-12-22)20-29-31(37)36-27-14-8-7-13-26(27)34-32(36)38-29/h1-20H
InChIKeyDXYJKWIOMVYCMY-UHFFFAOYSA-N
MW574.50 g/mol
LogP7.34
Rot. Bonds4

About 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3117832) has the molecular formula C32H20BrN3OS and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3117832
Molecular FormulaC32H20BrN3OS
Molecular Weight574.50 g/mol
Exact Mass573.05
IUPAC Name2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)sc2nc3ccccc3n12
InChIInChI=1S/C32H20BrN3OS/c33-24-15-17-25(18-16-24)35-28(21-9-3-1-4-10-21)19-23(30(35)22-11-5-2-6-12-22)20-29-31(37)36-27-14-8-7-13-26(27)34-32(36)38-29/h1-20H
InChIKeyDXYJKWIOMVYCMY-UHFFFAOYSA-N
XLogP7.34
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 71950357
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
(2Z)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1220318
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-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889590
5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874965
(2Z)-2-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124546854
2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4892780
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
2-[(3-bromo-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1250170

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3117832) is 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1c(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)sc2nc3ccccc3n12.
What is the InChIKey of 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is DXYJKWIOMVYCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BrN3OS/c33-24-15-17-25(18-16-24)35-28(21-9-3-1-4-10-21)19-23(30(35)22-11-5-2-6-12-22)20-29-31(37)36-27-14-8-7-13-26(27)34-32(36)38-29/h1-20H.
What are the key properties of 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 574.50 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3117832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).