(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one

C15H14F2N2O4S — CID 146539184

About (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one

(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one (PubChem CID 146539184) has the molecular formula C15H14F2N2O4S and a molecular weight of 356.35 g/mol. Its IUPAC name is (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one
• PubChem CID: 146539184
• Molecular Formula: C15H14F2N2O4S
• Molecular Weight: 356.35 g/mol
• Exact Mass: 356.06
• IUPAC Name: (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one
• SMILES: CC[C@H]1CSC(=O)N1c1noc2c(F)c(F)c(C3OCCO3)cc12
• InChI: InChI=1S/C15H14F2N2O4S/c1-2-7-6-24-15(20)19(7)13-9-5-8(14-21-3-4-22-14)10(16)11(17)12(9)23-18-13/h5,7,14H,2-4,6H2,1H3/t7-/m0/s1
• InChIKey: ACBDTUFPAMHUEY-ZETCQYMHSA-N
• XLogP: 3.60
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.35
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one?

The IUPAC name of (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one (CID 146539184) is (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one.

What is the SMILES notation for (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one?

The canonical SMILES for (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one is CC[C@H]1CSC(=O)N1c1noc2c(F)c(F)c(C3OCCO3)cc12.

What is the InChIKey of (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one?

The InChIKey is ACBDTUFPAMHUEY-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14F2N2O4S/c1-2-7-6-24-15(20)19(7)13-9-5-8(14-21-3-4-22-14)10(16)11(17)12(9)23-18-13/h5,7,14H,2-4,6H2,1H3/t7-/m0/s1.

What are the key properties of (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one?

(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one has a molecular weight of 356.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 146539184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).