(2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C27H23BrN2O3S — CID 126397806

IUPAC(2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C27H23BrN2O3S/c1-4-32-23-12-19(20(28)14-24(23)33-15-18-8-6-5-7-9-18)13-25-26(31)30-22-11-17(3)16(2)10-21(22)29-27(30)34-25/h5-14H,4,15H2,1-3H3/b25-13-
InChIKeyPLLGWRVOBHAXIA-MXAYSNPKSA-N
MW535.46 g/mol
LogP5.81
Rot. Bonds6

About (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 126397806) has the molecular formula C27H23BrN2O3S and a molecular weight of 535.46 g/mol. Its IUPAC name is (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID126397806
Molecular FormulaC27H23BrN2O3S
Molecular Weight535.46 g/mol
Exact Mass534.06
IUPAC Name(2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C27H23BrN2O3S/c1-4-32-23-12-19(20(28)14-24(23)33-15-18-8-6-5-7-9-18)13-25-26(31)30-22-11-17(3)16(2)10-21(22)29-27(30)34-25/h5-14H,4,15H2,1-3H3/b25-13-
InChIKeyPLLGWRVOBHAXIA-MXAYSNPKSA-N
XLogP5.81
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

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Related Compounds

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-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398928
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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124585989
(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124631129
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-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6178493
(2Z)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2252436
(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126393844
2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23881470
(2Z)-2-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126395019
2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126398783

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 126397806) is (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCc1ccccc1.
What is the InChIKey of (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is PLLGWRVOBHAXIA-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H23BrN2O3S/c1-4-32-23-12-19(20(28)14-24(23)33-15-18-8-6-5-7-9-18)13-25-26(31)30-22-11-17(3)16(2)10-21(22)29-27(30)34-25/h5-14H,4,15H2,1-3H3/b25-13-.
What are the key properties of (2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 535.46 g/mol, XLogP of 5.81, 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-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 126397806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).