[2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate

C24H20F2IN5O3S — CID 18710273

About [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate

[2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate (PubChem CID 18710273) has the molecular formula C24H20F2IN5O3S and a molecular weight of 623.42 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate
• PubChem CID: 18710273
• Molecular Formula: C24H20F2IN5O3S
• Molecular Weight: 623.42 g/mol
• Exact Mass: 623.03
• IUPAC Name: [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate
• SMILES: C=Nc1ccc(-c2csc(C(C)C(Cn3cncn3)(OC(=O)OCI)c3ccc(F)cc3F)n2)cc1
• InChI: InChI=1S/C24H20F2IN5O3S/c1-15(22-31-21(10-36-22)16-3-6-18(28-2)7-4-16)24(35-23(33)34-12-27,11-32-14-29-13-30-32)19-8-5-17(25)9-20(19)26/h3-10,13-15H,2,11-12H2,1H3
• InChIKey: UTTKYABZTFCSSD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 91.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.42
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate?

The IUPAC name of [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate (CID 18710273) is [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate.

What is the SMILES notation for [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate?

The canonical SMILES for [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate is C=Nc1ccc(-c2csc(C(C)C(Cn3cncn3)(OC(=O)OCI)c3ccc(F)cc3F)n2)cc1.

What is the InChIKey of [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate?

The InChIKey is UTTKYABZTFCSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2IN5O3S/c1-15(22-31-21(10-36-22)16-3-6-18(28-2)7-4-16)24(35-23(33)34-12-27,11-32-14-29-13-30-32)19-8-5-17(25)9-20(19)26/h3-10,13-15H,2,11-12H2,1H3.

What are the key properties of [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate?

[2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate has a molecular weight of 623.42 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate is sourced from PubChem (CID 18710273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).