5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H17NO4S — CID 14459961

IUPAC5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C20H17NO4S/c1-25-16-9-4-13(5-10-16)6-11-17(22)15-7-2-14(3-8-15)12-18-19(23)21-20(24)26-18/h2-11,18H,12H2,1H3,(H,21,23,24)/b11-6+
InChIKeyHCQMEGHJMMFINN-IZZDOVSWSA-N
MW367.43 g/mol
LogP3.49
Rot. Bonds6

About 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14459961) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14459961
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C20H17NO4S/c1-25-16-9-4-13(5-10-16)6-11-17(22)15-7-2-14(3-8-15)12-18-19(23)21-20(24)26-18/h2-11,18H,12H2,1H3,(H,21,23,24)/b11-6+
InChIKeyHCQMEGHJMMFINN-IZZDOVSWSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 14459961) is 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C/C(=O)c2ccc(CC3SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HCQMEGHJMMFINN-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-25-16-9-4-13(5-10-16)6-11-17(22)15-7-2-14(3-8-15)12-18-19(23)21-20(24)26-18/h2-11,18H,12H2,1H3,(H,21,23,24)/b11-6+.
What are the key properties of 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14459961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).