5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C19H14ClNO3S — CID 88622906

IUPAC5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3oc(Cc4cccc(Cl)c4)cc3c2)S1
InChIInChI=1S/C19H14ClNO3S/c20-14-3-1-2-11(7-14)8-15-10-13-6-12(4-5-16(13)24-15)9-17-18(22)21-19(23)25-17/h1-7,10,17H,8-9H2,(H,21,22,23)
InChIKeyYBICRUCAXKUFMO-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.57
Rot. Bonds4

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

5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 88622906) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID88622906
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3oc(Cc4cccc(Cl)c4)cc3c2)S1
InChIInChI=1S/C19H14ClNO3S/c20-14-3-1-2-11(7-14)8-15-10-13-6-12(4-5-16(13)24-15)9-17-18(22)21-19(23)25-17/h1-7,10,17H,8-9H2,(H,21,22,23)
InChIKeyYBICRUCAXKUFMO-UHFFFAOYSA-N
XLogP4.57
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 88622906) is 5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3oc(Cc4cccc(Cl)c4)cc3c2)S1.
What is the InChIKey of 5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YBICRUCAXKUFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S/c20-14-3-1-2-11(7-14)8-15-10-13-6-12(4-5-16(13)24-15)9-17-18(22)21-19(23)25-17/h1-7,10,17H,8-9H2,(H,21,22,23).
What are the key properties of 5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 371.85 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88622906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).