2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole

C190H205N15O20S5 — CID 158879625

About 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole

2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole (PubChem CID 158879625) has the molecular formula C190H205N15O20S5 and a molecular weight of 3179.15 g/mol. Its IUPAC name is 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole
• PubChem CID: 158879625
• Molecular Formula: C190H205N15O20S5
• Molecular Weight: 3179.15 g/mol
• Exact Mass: 3176.41
• IUPAC Name: 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole
• SMILES: COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1
• InChI: InChI=1S/5C38H41N3O4S/c5*1-26-10-14-31(38-39-32-8-6-7-9-37(32)46-38)23-34(26)44-24-40-16-18-41(19-17-40)25-45-36-21-29(13-15-33(36)42-4)11-12-30-20-27(2)28(3)35(22-30)43-5/h5*6-15,20-23H,16-19,24-25H2,1-5H3/b5*12-11-
• InChIKey: JCWIGKZLANSIIY-ZDTJUAJGSA-N
• XLogP: 40.33
• TPSA: 281.45 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 55
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3179.15
LogP ≤ 5	40.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole (CID 158879625) is 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole is COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.COc1ccc(/C=C\c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2cc(-c3nc4ccccc4s3)ccc2C)CC1.

What is the InChIKey of 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole?

The InChIKey is JCWIGKZLANSIIY-ZDTJUAJGSA-N. The full InChI is InChI=1S/5C38H41N3O4S/c5*1-26-10-14-31(38-39-32-8-6-7-9-37(32)46-38)23-34(26)44-24-40-16-18-41(19-17-40)25-45-36-21-29(13-15-33(36)42-4)11-12-30-20-27(2)28(3)35(22-30)43-5/h5*6-15,20-23H,16-19,24-25H2,1-5H3/b5*12-11-.

What are the key properties of 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole?

2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole has a molecular weight of 3179.15 g/mol, XLogP of 40.33, 55 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 158879625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).