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

C21H19BrN2O3S — CID 124630992

IUPAC(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCC[C@H](C)Oc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC
InChIInChI=1S/C21H19BrN2O3S/c1-4-12(2)27-19-14(22)9-13(10-17(19)26-3)11-18-20(25)24-16-8-6-5-7-15(16)23-21(24)28-18/h5-12H,4H2,1-3H3/b18-11-/t12-/m0/s1
InChIKeyDHGCOZXSCRVHDL-SJWFJVLYSA-N
MW459.37 g/mol
LogP4.41
Rot. Bonds5

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

(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124630992) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]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-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID124630992
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC Name(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCC[C@H](C)Oc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC
InChIInChI=1S/C21H19BrN2O3S/c1-4-12(2)27-19-14(22)9-13(10-17(19)26-3)11-18-20(25)24-16-8-6-5-7-15(16)23-21(24)28-18/h5-12H,4H2,1-3H3/b18-11-/t12-/m0/s1
InChIKeyDHGCOZXSCRVHDL-SJWFJVLYSA-N
XLogP4.41
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]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-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124631162
2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile
CID 4643006
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23770224
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1102871
2-[[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3366070
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1245045
(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
(2Z)-2-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124583117
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2872421
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2890317

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]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-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124630992) is (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]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-methoxyphenyl]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-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CC[C@H](C)Oc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC.
What is the InChIKey of (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is DHGCOZXSCRVHDL-SJWFJVLYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-4-12(2)27-19-14(22)9-13(10-17(19)26-3)11-18-20(25)24-16-8-6-5-7-15(16)23-21(24)28-18/h5-12H,4H2,1-3H3/b18-11-/t12-/m0/s1.
What are the key properties of (2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 459.37 g/mol, XLogP of 4.41, 5 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-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124630992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).