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

C26H33ClN2O6S — CID 70393187

IUPAC3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
SMILESCOc1ccccc1OCC1SCCN1C(=O)C=Cc1cc(CN2CCOCC2)c(O)c(OC)c1.Cl
InChIInChI=1S/C26H32N2O6S.ClH/c1-31-21-5-3-4-6-22(21)34-18-25-28(11-14-35-25)24(29)8-7-19-15-20(26(30)23(16-19)32-2)17-27-9-12-33-13-10-27;/h3-8,15-16,25,30H,9-14,17-18H2,1-2H3;1H
InChIKeyXYKVJXNRUUXNJW-UHFFFAOYSA-N
MW537.08 g/mol
LogP3.66
Rot. Bonds9

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

3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride (PubChem CID 70393187) has the molecular formula C26H33ClN2O6S and a molecular weight of 537.08 g/mol. Its IUPAC name is 3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
PubChem CID70393187
Molecular FormulaC26H33ClN2O6S
Molecular Weight537.08 g/mol
Exact Mass536.17
IUPAC Name3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
SMILESCOc1ccccc1OCC1SCCN1C(=O)C=Cc1cc(CN2CCOCC2)c(O)c(OC)c1.Cl
InChIInChI=1S/C26H32N2O6S.ClH/c1-31-21-5-3-4-6-22(21)34-18-25-28(11-14-35-25)24(29)8-7-19-15-20(26(30)23(16-19)32-2)17-27-9-12-33-13-10-27;/h3-8,15-16,25,30H,9-14,17-18H2,1-2H3;1H
InChIKeyXYKVJXNRUUXNJW-UHFFFAOYSA-N
XLogP3.66
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.08
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-methoxy-5-(morpholin-4-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-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride (CID 70393187) is 3-[4-hydroxy-3-methoxy-5-(morpholin-4-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-(morpholin-4-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-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride is COc1ccccc1OCC1SCCN1C(=O)C=Cc1cc(CN2CCOCC2)c(O)c(OC)c1.Cl.
What is the InChIKey of 3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is XYKVJXNRUUXNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S.ClH/c1-31-21-5-3-4-6-22(21)34-18-25-28(11-14-35-25)24(29)8-7-19-15-20(26(30)23(16-19)32-2)17-27-9-12-33-13-10-27;/h3-8,15-16,25,30H,9-14,17-18H2,1-2H3;1H.
What are the key properties of 3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride?
3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 537.08 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 70393187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).