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

C23H13BrCl2N2O2S — CID 124582632

IUPAC(2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)sc2nc3ccccc3n12
InChIInChI=1S/C23H13BrCl2N2O2S/c24-15-9-13(6-8-20(15)30-12-14-5-7-16(25)17(26)10-14)11-21-22(29)28-19-4-2-1-3-18(19)27-23(28)31-21/h1-11H,12H2/b21-11-
InChIKeyUWAVPXONFCISCA-NHDPSOOVSA-N
MW532.25 g/mol
LogP6.11
Rot. Bonds4

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

(2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124582632) has the molecular formula C23H13BrCl2N2O2S and a molecular weight of 532.25 g/mol. Its IUPAC name is (2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID124582632
Molecular FormulaC23H13BrCl2N2O2S
Molecular Weight532.25 g/mol
Exact Mass529.93
IUPAC Name(2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)sc2nc3ccccc3n12
InChIInChI=1S/C23H13BrCl2N2O2S/c24-15-9-13(6-8-20(15)30-12-14-5-7-16(25)17(26)10-14)11-21-22(29)28-19-4-2-1-3-18(19)27-23(28)31-21/h1-11H,12H2/b21-11-
InChIKeyUWAVPXONFCISCA-NHDPSOOVSA-N
XLogP6.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.25
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2869203
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23766527
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2869406
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1245045
(2Z)-2-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124577879
(2Z)-2-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124547775
(2Z)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 847974
[2-bromo-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] naphthalene-1-carboxylate
CID 124525498
2-[(3-bromo-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1250170
2-[2-bromo-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 23959430
2-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2904609
2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23988400

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124582632) is (2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)sc2nc3ccccc3n12.
What is the InChIKey of (2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is UWAVPXONFCISCA-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H13BrCl2N2O2S/c24-15-9-13(6-8-20(15)30-12-14-5-7-16(25)17(26)10-14)11-21-22(29)28-19-4-2-1-3-18(19)27-23(28)31-21/h1-11H,12H2/b21-11-.
What are the key properties of (2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 532.25 g/mol, XLogP of 6.11, 4 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-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124582632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).