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

C28H26N2O4S — CID 6304327

IUPAC(2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(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/b26-16-
InChIKeyGDDAVZYEIQSUKS-QQXSKIMKSA-N
MW486.59 g/mol
LogP4.95
Rot. Bonds9

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

(2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 6304327) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID6304327
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name(2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(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/b26-16-
InChIKeyGDDAVZYEIQSUKS-QQXSKIMKSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 6304327) is (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(C)COc1ccccc1.
What is the InChIKey of (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is GDDAVZYEIQSUKS-QQXSKIMKSA-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/b26-16-.
What are the key properties of (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[3-ethoxy-4-(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 (2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 6304327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).