5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione

C22H17N3O4S — CID 21469318

IUPAC5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cnc3cc(OCCc4nc5ccccc5o4)ccc3c2)S1
InChIInChI=1S/C22H17N3O4S/c26-21-19(30-22(27)25-21)10-13-9-14-5-6-15(11-17(14)23-12-13)28-8-7-20-24-16-3-1-2-4-18(16)29-20/h1-6,9,11-12,19H,7-8,10H2,(H,25,26,27)
InChIKeyWBQSQMBYKYWXLQ-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.89
Rot. Bonds6

About 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 21469318) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID21469318
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cnc3cc(OCCc4nc5ccccc5o4)ccc3c2)S1
InChIInChI=1S/C22H17N3O4S/c26-21-19(30-22(27)25-21)10-13-9-14-5-6-15(11-17(14)23-12-13)28-8-7-20-24-16-3-1-2-4-18(16)29-20/h1-6,9,11-12,19H,7-8,10H2,(H,25,26,27)
InChIKeyWBQSQMBYKYWXLQ-UHFFFAOYSA-N
XLogP3.89
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 21469318) is 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2cnc3cc(OCCc4nc5ccccc5o4)ccc3c2)S1.
What is the InChIKey of 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is WBQSQMBYKYWXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-21-19(30-22(27)25-21)10-13-9-14-5-6-15(11-17(14)23-12-13)28-8-7-20-24-16-3-1-2-4-18(16)29-20/h1-6,9,11-12,19H,7-8,10H2,(H,25,26,27).
What are the key properties of 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 419.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21469318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).