2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H20N2O3S — CID 23934737

IUPAC2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESC=CCc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OCC)c1OC
InChIInChI=1S/C22H20N2O3S/c1-4-8-15-11-14(12-18(27-5-2)20(15)26-3)13-19-21(25)24-17-10-7-6-9-16(17)23-22(24)28-19/h4,6-7,9-13H,1,5,8H2,2-3H3
InChIKeyGOCNPOPKEAXRCJ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.59
Rot. Bonds6

About 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 23934737) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID23934737
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESC=CCc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OCC)c1OC
InChIInChI=1S/C22H20N2O3S/c1-4-8-15-11-14(12-18(27-5-2)20(15)26-3)13-19-21(25)24-17-10-7-6-9-16(17)23-22(24)28-19/h4,6-7,9-13H,1,5,8H2,2-3H3
InChIKeyGOCNPOPKEAXRCJ-UHFFFAOYSA-N
XLogP3.59
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2872421
(2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 21230405
2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2888902
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
(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-[[3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4594774
(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752
[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
CID 4285113
(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-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3701402
2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23770224

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 23934737) is 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is C=CCc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OCC)c1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is GOCNPOPKEAXRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-4-8-15-11-14(12-18(27-5-2)20(15)26-3)13-19-21(25)24-17-10-7-6-9-16(17)23-22(24)28-19/h4,6-7,9-13H,1,5,8H2,2-3H3.
What are the key properties of 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 392.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 23934737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).