2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C18H18N2O7S — CID 7631398

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7631398) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

• Compound Name: 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
• PubChem CID: 7631398
• Molecular Formula: C18H18N2O7S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.08
• IUPAC Name: 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
• SMILES: CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)Cn1c(=O)oc2ccccc21
• InChI: InChI=1S/C18H18N2O7S/c1-2-25-16(22)9-15-19(14(21)11-28-15)7-8-26-17(23)10-20-12-5-3-4-6-13(12)27-18(20)24/h3-6,9H,2,7-8,10-11H2,1H3/b15-9-
• InChIKey: WJRMQOGCMGMVLJ-DHDCSXOGSA-N
• XLogP: 1.12
• TPSA: 108.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?

The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7631398) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?

The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)Cn1c(=O)oc2ccccc21.

What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?

The InChIKey is WJRMQOGCMGMVLJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-2-25-16(22)9-15-19(14(21)11-28-15)7-8-26-17(23)10-20-12-5-3-4-6-13(12)27-18(20)24/h3-6,9H,2,7-8,10-11H2,1H3/b15-9-.

What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 406.42 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7631398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).