(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C17H11BrN2O3S — CID 1102871

IUPAC(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1O
InChIInChI=1S/C17H11BrN2O3S/c1-23-13-7-9(6-10(18)15(13)21)8-14-16(22)20-12-5-3-2-4-11(12)19-17(20)24-14/h2-8,21H,1H3/b14-8-
InChIKeyPAEKELPDGJTZKW-ZSOIEALJSA-N
MW403.26 g/mol
LogP2.93
Rot. Bonds2

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

(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1102871) has the molecular formula C17H11BrN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1102871
Molecular FormulaC17H11BrN2O3S
Molecular Weight403.26 g/mol
Exact Mass401.97
IUPAC Name(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1O
InChIInChI=1S/C17H11BrN2O3S/c1-23-13-7-9(6-10(18)15(13)21)8-14-16(22)20-12-5-3-2-4-11(12)19-17(20)24-14/h2-8,21H,1H3/b14-8-
InChIKeyPAEKELPDGJTZKW-ZSOIEALJSA-N
XLogP2.93
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1245045
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 668008
(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-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile
CID 4643006
2-[[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3366070
2-[(3-bromo-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1250170
(2Z)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2065735
(2Z)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 847974
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3735817
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2890317
[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate
CID 124544960

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1102871) is (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1O.
What is the InChIKey of (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is PAEKELPDGJTZKW-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H11BrN2O3S/c1-23-13-7-9(6-10(18)15(13)21)8-14-16(22)20-12-5-3-2-4-11(12)19-17(20)24-14/h2-8,21H,1H3/b14-8-.
What are the key properties of (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 403.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1102871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).