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

C24H18F2IN5O3S — CID 12046104

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

[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate (PubChem CID 12046104) has the molecular formula C24H18F2IN5O3S and a molecular weight of 621.41 g/mol. Its IUPAC name is [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate
• PubChem CID: 12046104
• Molecular Formula: C24H18F2IN5O3S
• Molecular Weight: 621.41 g/mol
• Exact Mass: 621.01
• IUPAC Name: [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate
• SMILES: C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OC(=O)OCI)c1ccc(F)cc1F
• InChI: InChI=1S/C24H18F2IN5O3S/c1-15(22-31-21(10-36-22)17-4-2-16(9-28)3-5-17)24(35-23(33)34-12-27,11-32-14-29-13-30-32)19-7-6-18(25)8-20(19)26/h2-8,10,13-15H,11-12H2,1H3/t15-,24+/m0/s1
• InChIKey: CHGBOVIRAJTLNH-IZHWHUGBSA-N
• XLogP: 5.80
• TPSA: 102.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.41
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate?

The IUPAC name of [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate (CID 12046104) is [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate.

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

The canonical SMILES for [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OC(=O)OCI)c1ccc(F)cc1F.

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

The InChIKey is CHGBOVIRAJTLNH-IZHWHUGBSA-N. The full InChI is InChI=1S/C24H18F2IN5O3S/c1-15(22-31-21(10-36-22)17-4-2-16(9-28)3-5-17)24(35-23(33)34-12-27,11-32-14-29-13-30-32)19-7-6-18(25)8-20(19)26/h2-8,10,13-15H,11-12H2,1H3/t15-,24+/m0/s1.

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

[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate has a molecular weight of 621.41 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate is sourced from PubChem (CID 12046104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).