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

C18H15N3O3S — CID 11792363

IUPAC5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESNc1ccc(Cc2nc3cc(CC4SC(=O)NC4=O)ccc3o2)cc1
InChIInChI=1S/C18H15N3O3S/c19-12-4-1-10(2-5-12)9-16-20-13-7-11(3-6-14(13)24-16)8-15-17(22)21-18(23)25-15/h1-7,15H,8-9,19H2,(H,21,22,23)
InChIKeyACLUHVAZYGYBDK-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.89
Rot. Bonds4

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

5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 11792363) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID11792363
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESNc1ccc(Cc2nc3cc(CC4SC(=O)NC4=O)ccc3o2)cc1
InChIInChI=1S/C18H15N3O3S/c19-12-4-1-10(2-5-12)9-16-20-13-7-11(3-6-14(13)24-16)8-15-17(22)21-18(23)25-15/h1-7,15H,8-9,19H2,(H,21,22,23)
InChIKeyACLUHVAZYGYBDK-UHFFFAOYSA-N
XLogP2.89
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 11792363) is 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is Nc1ccc(Cc2nc3cc(CC4SC(=O)NC4=O)ccc3o2)cc1.
What is the InChIKey of 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ACLUHVAZYGYBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c19-12-4-1-10(2-5-12)9-16-20-13-7-11(3-6-14(13)24-16)8-15-17(22)21-18(23)25-15/h1-7,15H,8-9,19H2,(H,21,22,23).
What are the key properties of 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 353.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11792363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).