2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide

C24H28F2N4O4S — CID 68976784

About 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide

2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide (PubChem CID 68976784) has the molecular formula C24H28F2N4O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide.

Molecular Properties

• Compound Name: 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide
• PubChem CID: 68976784
• Molecular Formula: C24H28F2N4O4S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide
• SMILES: [H]/N=C(\N)C(OCC)(OCC)C1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)OC
• InChI: InChI=1S/C24H28F2N4O4S/c1-5-33-24(22(27)28,34-6-2)23(16-10-8-7-9-11-16)30(21(31)15(3)32-4)29-20(35-23)18-14-17(25)12-13-19(18)26/h7-15H,5-6H2,1-4H3,(H3,27,28)/t15-,23?/m0/s1
• InChIKey: MCFBOKDDNXFLCA-NGMICRHFSA-N
• XLogP: 3.79
• TPSA: 110.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide?

The IUPAC name of 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide (CID 68976784) is 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide.

What is the SMILES notation for 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide?

The canonical SMILES for 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide is [H]/N=C(\N)C(OCC)(OCC)C1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)OC.

What is the InChIKey of 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide?

The InChIKey is MCFBOKDDNXFLCA-NGMICRHFSA-N. The full InChI is InChI=1S/C24H28F2N4O4S/c1-5-33-24(22(27)28,34-6-2)23(16-10-8-7-9-11-16)30(21(31)15(3)32-4)29-20(35-23)18-14-17(25)12-13-19(18)26/h7-15H,5-6H2,1-4H3,(H3,27,28)/t15-,23?/m0/s1.

What are the key properties of 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide?

2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide has a molecular weight of 506.58 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide is sourced from PubChem (CID 68976784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).