2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole

C31H15F6IN2OS — CID 146335119

IUPAC2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole
SMILESFc1cc(OC(F)(F)c2nc3ccc(-c4ccc(-c5ccc(I)cc5)cn4)cc3s2)ccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C31H15F6IN2OS/c32-23-14-21(7-8-22(23)19-11-24(33)29(35)25(34)12-19)41-31(36,37)30-40-27-10-3-17(13-28(27)42-30)26-9-4-18(15-39-26)16-1-5-20(38)6-2-16/h1-15H
InChIKeyZQQSKBVMOUQCCP-UHFFFAOYSA-N
MW704.43 g/mol
LogP9.98
Rot. Bonds6

About 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole (PubChem CID 146335119) has the molecular formula C31H15F6IN2OS and a molecular weight of 704.43 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole
PubChem CID146335119
Molecular FormulaC31H15F6IN2OS
Molecular Weight704.43 g/mol
Exact Mass703.99
IUPAC Name2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole
SMILESFc1cc(OC(F)(F)c2nc3ccc(-c4ccc(-c5ccc(I)cc5)cn4)cc3s2)ccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C31H15F6IN2OS/c32-23-14-21(7-8-22(23)19-11-24(33)29(35)25(34)12-19)41-31(36,37)30-40-27-10-3-17(13-28(27)42-30)26-9-4-18(15-39-26)16-1-5-20(38)6-2-16/h1-15H
InChIKeyZQQSKBVMOUQCCP-UHFFFAOYSA-N
XLogP9.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.43
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole (CID 146335119) is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole is Fc1cc(OC(F)(F)c2nc3ccc(-c4ccc(-c5ccc(I)cc5)cn4)cc3s2)ccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole?
The InChIKey is ZQQSKBVMOUQCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15F6IN2OS/c32-23-14-21(7-8-22(23)19-11-24(33)29(35)25(34)12-19)41-31(36,37)30-40-27-10-3-17(13-28(27)42-30)26-9-4-18(15-39-26)16-1-5-20(38)6-2-16/h1-15H.
What are the key properties of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole?
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole has a molecular weight of 704.43 g/mol, XLogP of 9.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 146335119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).