4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

C19H17N3O4S — CID 23443429

IUPAC4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCNc3nc4ccccc4o3)cc2)C(=O)S1
InChIInChI=1S/C19H17N3O4S/c23-17-15(22-19(24)27-17)11-12-5-7-13(8-6-12)25-10-9-20-18-21-14-3-1-2-4-16(14)26-18/h1-8,15H,9-11H2,(H,20,21)(H,22,24)
InChIKeyYGYRUFOLTKDYTN-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.21
Rot. Bonds7

About 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 23443429) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID23443429
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCNc3nc4ccccc4o3)cc2)C(=O)S1
InChIInChI=1S/C19H17N3O4S/c23-17-15(22-19(24)27-17)11-12-5-7-13(8-6-12)25-10-9-20-18-21-14-3-1-2-4-16(14)26-18/h1-8,15H,9-11H2,(H,20,21)(H,22,24)
InChIKeyYGYRUFOLTKDYTN-UHFFFAOYSA-N
XLogP3.21
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 19013435
4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 70203832
4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 21290081
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,3-benzoxazol-2-amine
CID 51120974
4-[[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 18687652
N-(4-chlorobutyl)-1,3-benzoxazol-2-amine
CID 106845081
N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
CID 103609074
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine
CID 115306743
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 19391007
2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine
CID 79893139

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 23443429) is 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2ccc(OCCNc3nc4ccccc4o3)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is YGYRUFOLTKDYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-17-15(22-19(24)27-17)11-12-5-7-13(8-6-12)25-10-9-20-18-21-14-3-1-2-4-16(14)26-18/h1-8,15H,9-11H2,(H,20,21)(H,22,24).
What are the key properties of 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 383.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(1,3-benzoxazol-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 23443429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).