N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide

C27H23N3O4S — CID 1239216

About N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide

N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide (PubChem CID 1239216) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 1239216
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C27H23N3O4S/c1-16-8-10-19(12-17(16)2)28-25(31)15-34-22-11-9-18(13-23(22)33-3)14-24-26(32)30-21-7-5-4-6-20(21)29-27(30)35-24/h4-14H,15H2,1-3H3,(H,28,31)/b24-14-
• InChIKey: LNKIEDRLXHZWBP-OYKKKHCWSA-N
• XLogP: 4.10
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide (CID 1239216) is N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide?

The InChIKey is LNKIEDRLXHZWBP-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-16-8-10-19(12-17(16)2)28-25(31)15-34-22-11-9-18(13-23(22)33-3)14-24-26(32)30-21-7-5-4-6-20(21)29-27(30)35-24/h4-14H,15H2,1-3H3,(H,28,31)/b24-14-.

What are the key properties of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide?

N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide has a molecular weight of 485.57 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 1239216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).