2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C28H26N2O4S — CID 129442310

IUPAC2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1OC[C@@H](C)COc1ccccc1
InChIInChI=1S/C28H26N2O4S/c1-3-32-25-15-20(13-14-24(25)34-18-19(2)17-33-21-9-5-4-6-10-21)16-26-27(31)30-23-12-8-7-11-22(23)29-28(30)35-26/h4-16,19H,3,17-18H2,1-2H3/t19-/m0/s1
InChIKeyGDDAVZYEIQSUKS-IBGZPJMESA-N
MW486.59 g/mol
LogP4.95
Rot. Bonds9

About 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 129442310) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID129442310
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1OC[C@@H](C)COc1ccccc1
InChIInChI=1S/C28H26N2O4S/c1-3-32-25-15-20(13-14-24(25)34-18-19(2)17-33-21-9-5-4-6-10-21)16-26-27(31)30-23-12-8-7-11-22(23)29-28(30)35-26/h4-16,19H,3,17-18H2,1-2H3/t19-/m0/s1
InChIKeyGDDAVZYEIQSUKS-IBGZPJMESA-N
XLogP4.95
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6304327
2-[[3-methoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 129443549
(2Z)-2-[[3-methoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6029121
(2Z)-2-[[3-methoxy-4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 40730835
(2E)-2-[[3-ethoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2273821
2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3769452
2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3701402
(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752
2-[[4-[3-(2,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3772717
2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2888902
ethane;(2Z)-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 123140194
2-[2-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126013292

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 129442310) is 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1OC[C@@H](C)COc1ccccc1.
What is the InChIKey of 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is GDDAVZYEIQSUKS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-3-32-25-15-20(13-14-24(25)34-18-19(2)17-33-21-9-5-4-6-10-21)16-26-27(31)30-23-12-8-7-11-22(23)29-28(30)35-26/h4-16,19H,3,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 486.59 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 129442310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).