ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate

C18H17N3O5S — CID 135821614

About ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate (PubChem CID 135821614) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 135821614
• Molecular Formula: C18H17N3O5S
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.09
• IUPAC Name: ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(/N=C/c2nc(-c3cccc(OC)c3)oc2O)n1
• InChI: InChI=1S/C18H17N3O5S/c1-3-25-15(22)8-12-10-27-18(20-12)19-9-14-17(23)26-16(21-14)11-5-4-6-13(7-11)24-2/h4-7,9-10,23H,3,8H2,1-2H3/b19-9+
• InChIKey: AICBBAJBFUPGMD-DJKKODMXSA-N
• XLogP: 3.37
• TPSA: 107.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate (CID 135821614) is ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(/N=C/c2nc(-c3cccc(OC)c3)oc2O)n1.

What is the InChIKey of ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate?

The InChIKey is AICBBAJBFUPGMD-DJKKODMXSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-3-25-15(22)8-12-10-27-18(20-12)19-9-14-17(23)26-16(21-14)11-5-4-6-13(7-11)24-2/h4-7,9-10,23H,3,8H2,1-2H3/b19-9+.

What are the key properties of ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 387.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 135821614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).