3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride

C26H33ClN2O5S — CID 70382771

About 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride

3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride (PubChem CID 70382771) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 70382771
• Molecular Formula: C26H33ClN2O5S
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
• SMILES: COc1ccccc1OCC1SCCN1C(=O)C=Cc1cc(CN2CCCC2)c(O)c(OC)c1.Cl
• InChI: InChI=1S/C26H32N2O5S.ClH/c1-31-21-7-3-4-8-22(21)33-18-25-28(13-14-34-25)24(29)10-9-19-15-20(17-27-11-5-6-12-27)26(30)23(16-19)32-2;/h3-4,7-10,15-16,25,30H,5-6,11-14,17-18H2,1-2H3;1H
• InChIKey: FRHWWJYWAYDCCB-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride (CID 70382771) is 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride is COc1ccccc1OCC1SCCN1C(=O)C=Cc1cc(CN2CCCC2)c(O)c(OC)c1.Cl.

What is the InChIKey of 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is FRHWWJYWAYDCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S.ClH/c1-31-21-7-3-4-8-22(21)33-18-25-28(13-14-34-25)24(29)10-9-19-15-20(17-27-11-5-6-12-27)26(30)23(16-19)32-2;/h3-4,7-10,15-16,25,30H,5-6,11-14,17-18H2,1-2H3;1H.

What are the key properties of 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride?

3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 521.08 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 70382771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).