5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C19H16N2O3S — CID 10498189

IUPAC5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3oc(CCc4ccccc4)nc3c2)S1
InChIInChI=1S/C19H16N2O3S/c22-18-16(25-19(23)21-18)11-13-6-8-15-14(10-13)20-17(24-15)9-7-12-4-2-1-3-5-12/h1-6,8,10,16H,7,9,11H2,(H,21,22,23)
InChIKeyMACGFFKRHZJYPQ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.51
Rot. Bonds5

About 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10498189) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10498189
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3oc(CCc4ccccc4)nc3c2)S1
InChIInChI=1S/C19H16N2O3S/c22-18-16(25-19(23)21-18)11-13-6-8-15-14(10-13)20-17(24-15)9-7-12-4-2-1-3-5-12/h1-6,8,10,16H,7,9,11H2,(H,21,22,23)
InChIKeyMACGFFKRHZJYPQ-UHFFFAOYSA-N
XLogP3.51
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 10498189) is 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3oc(CCc4ccccc4)nc3c2)S1.
What is the InChIKey of 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MACGFFKRHZJYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c22-18-16(25-19(23)21-18)11-13-6-8-15-14(10-13)20-17(24-15)9-7-12-4-2-1-3-5-12/h1-6,8,10,16H,7,9,11H2,(H,21,22,23).
What are the key properties of 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 352.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10498189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).