(E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one

C22H25NO4S — CID 122330856

IUPAC(E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C2SCCN2C(=O)/C=C/c2ccccc2C)cc1OC
InChIInChI=1S/C22H25NO4S/c1-15-7-5-6-8-16(15)9-10-21(24)23-11-12-28-22(23)17-13-19(26-3)20(27-4)14-18(17)25-2/h5-10,13-14,22H,11-12H2,1-4H3/b10-9+
InChIKeyROYAAFVNQXFSEA-MDZDMXLPSA-N
MW399.51 g/mol
LogP4.31
Rot. Bonds6

About (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one

(E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one (PubChem CID 122330856) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
PubChem CID122330856
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C2SCCN2C(=O)/C=C/c2ccccc2C)cc1OC
InChIInChI=1S/C22H25NO4S/c1-15-7-5-6-8-16(15)9-10-21(24)23-11-12-28-22(23)17-13-19(26-3)20(27-4)14-18(17)25-2/h5-10,13-14,22H,11-12H2,1-4H3/b10-9+
InChIKeyROYAAFVNQXFSEA-MDZDMXLPSA-N
XLogP4.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one (CID 122330856) is (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one is COc1cc(OC)c(C2SCCN2C(=O)/C=C/c2ccccc2C)cc1OC.
What is the InChIKey of (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The InChIKey is ROYAAFVNQXFSEA-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15-7-5-6-8-16(15)9-10-21(24)23-11-12-28-22(23)17-13-19(26-3)20(27-4)14-18(17)25-2/h5-10,13-14,22H,11-12H2,1-4H3/b10-9+.
What are the key properties of (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
(E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one has a molecular weight of 399.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 122330856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).