3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one

C14H9F2IN2O4S — CID 146499721

About 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one

3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one (PubChem CID 146499721) has the molecular formula C14H9F2IN2O4S and a molecular weight of 466.20 g/mol. Its IUPAC name is 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one
• PubChem CID: 146499721
• Molecular Formula: C14H9F2IN2O4S
• Molecular Weight: 466.20 g/mol
• Exact Mass: 465.93
• IUPAC Name: 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one
• SMILES: O=c1sc(CI)cn1-c1noc2c(F)c(F)c(C3OCCO3)cc12
• InChI: InChI=1S/C14H9F2IN2O4S/c15-9-7(13-21-1-2-22-13)3-8-11(10(9)16)23-18-12(8)19-5-6(4-17)24-14(19)20/h3,5,13H,1-2,4H2
• InChIKey: GMWJWXBPFDMBBS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 66.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.20
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one (CID 146499721) is 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one.

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

The canonical SMILES for 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one is O=c1sc(CI)cn1-c1noc2c(F)c(F)c(C3OCCO3)cc12.

What is the InChIKey of 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one?

The InChIKey is GMWJWXBPFDMBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2IN2O4S/c15-9-7(13-21-1-2-22-13)3-8-11(10(9)16)23-18-12(8)19-5-6(4-17)24-14(19)20/h3,5,13H,1-2,4H2.

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

3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one has a molecular weight of 466.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one is sourced from PubChem (CID 146499721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).