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

C20H21NO2S — CID 122331463

IUPAC(E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C2SCCN2C(=O)/C=C/c2ccccc2C)cc1
InChIInChI=1S/C20H21NO2S/c1-15-5-3-4-6-16(15)9-12-19(22)21-13-14-24-20(21)17-7-10-18(23-2)11-8-17/h3-12,20H,13-14H2,1-2H3/b12-9+
InChIKeyCYVPKTBBQRHTKW-FMIVXFBMSA-N
MW339.46 g/mol
LogP4.29
Rot. Bonds4

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

(E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 122331463) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID122331463
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C2SCCN2C(=O)/C=C/c2ccccc2C)cc1
InChIInChI=1S/C20H21NO2S/c1-15-5-3-4-6-16(15)9-12-19(22)21-13-14-24-20(21)17-7-10-18(23-2)11-8-17/h3-12,20H,13-14H2,1-2H3/b12-9+
InChIKeyCYVPKTBBQRHTKW-FMIVXFBMSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one (CID 122331463) is (E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one is COc1ccc(C2SCCN2C(=O)/C=C/c2ccccc2C)cc1.
What is the InChIKey of (E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is CYVPKTBBQRHTKW-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-15-5-3-4-6-16(15)9-12-19(22)21-13-14-24-20(21)17-7-10-18(23-2)11-8-17/h3-12,20H,13-14H2,1-2H3/b12-9+.
What are the key properties of (E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one?
(E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 339.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122331463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).