(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H21BrN2O3S — CID 124631162

IUPAC(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1O[C@@H](C)CC
InChIInChI=1S/C22H21BrN2O3S/c1-4-13(3)28-20-15(23)10-14(11-18(20)27-5-2)12-19-21(26)25-17-9-7-6-8-16(17)24-22(25)29-19/h6-13H,4-5H2,1-3H3/b19-12-/t13-/m0/s1
InChIKeyFIBCWSUWQZUOBM-QXGSTRBFSA-N
MW473.39 g/mol
LogP4.80
Rot. Bonds6

About (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124631162) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID124631162
Molecular FormulaC22H21BrN2O3S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1O[C@@H](C)CC
InChIInChI=1S/C22H21BrN2O3S/c1-4-13(3)28-20-15(23)10-14(11-18(20)27-5-2)12-19-21(26)25-17-9-7-6-8-16(17)24-22(25)29-19/h6-13H,4-5H2,1-3H3/b19-12-/t13-/m0/s1
InChIKeyFIBCWSUWQZUOBM-QXGSTRBFSA-N
XLogP4.80
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

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Related Compounds

(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630992
2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23770224
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2872421
2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile
CID 4643006
(2E)-2-[[3-ethoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2273821
(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752
2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23934737
[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
CID 4285113
(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 46498355
(2E)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5441543
2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 23932760
2-[[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3366070

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124631162) is (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1O[C@@H](C)CC.
What is the InChIKey of (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is FIBCWSUWQZUOBM-QXGSTRBFSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-4-13(3)28-20-15(23)10-14(11-18(20)27-5-2)12-19-21(26)25-17-9-7-6-8-16(17)24-22(25)29-19/h6-13H,4-5H2,1-3H3/b19-12-/t13-/m0/s1.
What are the key properties of (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 473.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124631162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).