ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate

C22H19ClN2O5S — CID 124603650

About ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate (PubChem CID 124603650) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
• PubChem CID: 124603650
• Molecular Formula: C22H19ClN2O5S
• Molecular Weight: 458.92 g/mol
• Exact Mass: 458.07
• IUPAC Name: ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC
• InChI: InChI=1S/C22H19ClN2O5S/c1-3-28-17-10-13(9-14(23)20(17)30-12-19(26)29-4-2)11-18-21(27)25-16-8-6-5-7-15(16)24-22(25)31-18/h5-11H,3-4,12H2,1-2H3/b18-11-
• InChIKey: MWDCSDAJZLDFFK-WQRHYEAKSA-N
• XLogP: 3.45
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.92
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate (CID 124603650) is ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate?

The InChIKey is MWDCSDAJZLDFFK-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-3-28-17-10-13(9-14(23)20(17)30-12-19(26)29-4-2)11-18-21(27)25-16-8-6-5-7-15(16)24-22(25)31-18/h5-11H,3-4,12H2,1-2H3/b18-11-.

What are the key properties of ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate?

ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate has a molecular weight of 458.92 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 124603650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).