3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C35H33NO7S — CID 72665182

About 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 72665182) has the molecular formula C35H33NO7S and a molecular weight of 611.72 g/mol. Its IUPAC name is 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 72665182
• Molecular Formula: C35H33NO7S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.20
• IUPAC Name: 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCOc1ccc(-c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C35H33NO7S/c1-38-29-17-11-23(10-16-28(37)25-21-31(39-2)34(41-4)32(22-25)40-3)20-30(29)43-19-7-18-42-26-14-12-24(13-15-26)35-36-27-8-5-6-9-33(27)44-35/h5-6,8-17,20-22H,7,18-19H2,1-4H3
• InChIKey: FBKZUEMFFBABOZ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 85.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 72665182) is 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCOc1ccc(-c2nc3ccccc3s2)cc1.

What is the InChIKey of 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is FBKZUEMFFBABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO7S/c1-38-29-17-11-23(10-16-28(37)25-21-31(39-2)34(41-4)32(22-25)40-3)20-30(29)43-19-7-18-42-26-14-12-24(13-15-26)35-36-27-8-5-6-9-33(27)44-35/h5-6,8-17,20-22H,7,18-19H2,1-4H3.

What are the key properties of 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 611.72 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 72665182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).