[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C21H19N3O6S — CID 135569909

IUPAC[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCOc1ccc(-c2cc(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)on2)cc1
InChIInChI=1S/C21H19N3O6S/c1-28-15-8-6-14(7-9-15)18-12-16(30-23-18)13-29-20(25)10-11-22-21-17-4-2-3-5-19(17)31(26,27)24-21/h2-9,12H,10-11,13H2,1H3,(H,22,24)
InChIKeyLSUXVUCVAGUJAQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.52
Rot. Bonds7

About [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135569909) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135569909
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCOc1ccc(-c2cc(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)on2)cc1
InChIInChI=1S/C21H19N3O6S/c1-28-15-8-6-14(7-9-15)18-12-16(30-23-18)13-29-20(25)10-11-22-21-17-4-2-3-5-19(17)31(26,27)24-21/h2-9,12H,10-11,13H2,1H3,(H,22,24)
InChIKeyLSUXVUCVAGUJAQ-UHFFFAOYSA-N
XLogP2.52
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135569909) is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is COc1ccc(-c2cc(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)on2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is LSUXVUCVAGUJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-28-15-8-6-14(7-9-15)18-12-16(30-23-18)13-29-20(25)10-11-22-21-17-4-2-3-5-19(17)31(26,27)24-21/h2-9,12H,10-11,13H2,1H3,(H,22,24).
What are the key properties of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 441.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135569909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).