(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C21H15BrN2O3S — CID 124631129

IUPAC(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESC#CCOc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC
InChIInChI=1S/C21H15BrN2O3S/c1-3-9-27-18-12-14(22)13(10-17(18)26-4-2)11-19-20(25)24-16-8-6-5-7-15(16)23-21(24)28-19/h1,5-8,10-12H,4,9H2,2H3/b19-11-
InChIKeyMIRFULINZKFCKO-ODLFYWEKSA-N
MW455.33 g/mol
LogP3.63
Rot. Bonds5

About (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124631129) has the molecular formula C21H15BrN2O3S and a molecular weight of 455.33 g/mol. Its IUPAC name is (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID124631129
Molecular FormulaC21H15BrN2O3S
Molecular Weight455.33 g/mol
Exact Mass454.00
IUPAC Name(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESC#CCOc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC
InChIInChI=1S/C21H15BrN2O3S/c1-3-9-27-18-12-14(22)13(10-17(18)26-4-2)11-19-20(25)24-16-8-6-5-7-15(16)23-21(24)28-19/h1,5-8,10-12H,4,9H2,2H3/b19-11-
InChIKeyMIRFULINZKFCKO-ODLFYWEKSA-N
XLogP3.63
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126397806
(2Z)-2-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124583117
(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124631162
(2Z)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124536900
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-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752
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
2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3701402
2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23881470
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2872421

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124631129) is (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is C#CCOc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC.
What is the InChIKey of (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is MIRFULINZKFCKO-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H15BrN2O3S/c1-3-9-27-18-12-14(22)13(10-17(18)26-4-2)11-19-20(25)24-16-8-6-5-7-15(16)23-21(24)28-19/h1,5-8,10-12H,4,9H2,2H3/b19-11-.
What are the key properties of (2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 455.33 g/mol, XLogP of 3.63, 5 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-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124631129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).