2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole

C25H13F7INOS — CID 146335248

About 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole

2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole (PubChem CID 146335248) has the molecular formula C25H13F7INOS and a molecular weight of 635.34 g/mol. Its IUPAC name is 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole
• PubChem CID: 146335248
• Molecular Formula: C25H13F7INOS
• Molecular Weight: 635.34 g/mol
• Exact Mass: 634.97
• IUPAC Name: 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole
• SMILES: CCC(I)c1ccc2nc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)sc2c1
• InChI: InChI=1S/C25H13F7INOS/c1-2-19(33)13-4-5-20-21(9-13)36-22(34-20)6-3-12-7-15(26)23(16(27)8-12)25(31,32)35-14-10-17(28)24(30)18(29)11-14/h4-5,7-11,19H,2H2,1H3
• InChIKey: QWNLPZBJOARKCO-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.34
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole?

The IUPAC name of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole (CID 146335248) is 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole.

What is the SMILES notation for 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole?

The canonical SMILES for 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole is CCC(I)c1ccc2nc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)sc2c1.

What is the InChIKey of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole?

The InChIKey is QWNLPZBJOARKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F7INOS/c1-2-19(33)13-4-5-20-21(9-13)36-22(34-20)6-3-12-7-15(26)23(16(27)8-12)25(31,32)35-14-10-17(28)24(30)18(29)11-14/h4-5,7-11,19H,2H2,1H3.

What are the key properties of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole?

2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole has a molecular weight of 635.34 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole is sourced from PubChem (CID 146335248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).