5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol

C26H29NO7S — CID 145072351

About 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol

5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol (PubChem CID 145072351) has the molecular formula C26H29NO7S and a molecular weight of 499.59 g/mol. Its IUPAC name is 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol
• PubChem CID: 145072351
• Molecular Formula: C26H29NO7S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.17
• IUPAC Name: 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol
• SMILES: COc1ccc(SNc2cc(OC)c(OC)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
• InChI: InChI=1S/C26H29NO7S/c1-29-21-10-9-18(14-20(21)28)35-27-19-15-23(31-3)22(30-2)13-17(19)8-7-16-11-24(32-4)26(34-6)25(12-16)33-5/h7-15,27-28H,1-6H3/b8-7-
• InChIKey: ZQDFPPATKWWUOP-FPLPWBNLSA-N
• XLogP: 5.73
• TPSA: 87.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol?

The IUPAC name of 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol (CID 145072351) is 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol.

What is the SMILES notation for 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol?

The canonical SMILES for 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol is COc1ccc(SNc2cc(OC)c(OC)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O.

What is the InChIKey of 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol?

The InChIKey is ZQDFPPATKWWUOP-FPLPWBNLSA-N. The full InChI is InChI=1S/C26H29NO7S/c1-29-21-10-9-18(14-20(21)28)35-27-19-15-23(31-3)22(30-2)13-17(19)8-7-16-11-24(32-4)26(34-6)25(12-16)33-5/h7-15,27-28H,1-6H3/b8-7-.

What are the key properties of 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol?

5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol has a molecular weight of 499.59 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol is sourced from PubChem (CID 145072351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).