(2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C25H18BrClN2O3S — CID 124585989

IUPAC(2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C25H18BrClN2O3S/c1-2-31-21-11-16(17(26)13-22(21)32-14-15-7-3-4-8-18(15)27)12-23-24(30)29-20-10-6-5-9-19(20)28-25(29)33-23/h3-13H,2,14H2,1H3/b23-12-
InChIKeyMWEMDIANDJYBMD-FMCGGJTJSA-N
MW541.85 g/mol
LogP5.85
Rot. Bonds6

About (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124585989) has the molecular formula C25H18BrClN2O3S and a molecular weight of 541.85 g/mol. Its IUPAC name is (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID124585989
Molecular FormulaC25H18BrClN2O3S
Molecular Weight541.85 g/mol
Exact Mass539.99
IUPAC Name(2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C25H18BrClN2O3S/c1-2-31-21-11-16(17(26)13-22(21)32-14-15-7-3-4-8-18(15)27)12-23-24(30)29-20-10-6-5-9-19(20)28-25(29)33-23/h3-13H,2,14H2,1H3/b23-12-
InChIKeyMWEMDIANDJYBMD-FMCGGJTJSA-N
XLogP5.85
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.85
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23988400
(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124631129
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23766527
(2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126397806
2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126396481
(2Z)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124529371
(2Z)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2205771
3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 23733173
(2Z)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124536900
2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23881470
(2Z)-2-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124583117
(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124631162

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124585989) is (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is MWEMDIANDJYBMD-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H18BrClN2O3S/c1-2-31-21-11-16(17(26)13-22(21)32-14-15-7-3-4-8-18(15)27)12-23-24(30)29-20-10-6-5-9-19(20)28-25(29)33-23/h3-13H,2,14H2,1H3/b23-12-.
What are the key properties of (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 541.85 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124585989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).