2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole

C30H17F5N2OS — CID 146335079

IUPAC2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc4cc(-c5ccc(C(F)(F)Oc6cc(F)c(F)c(F)c6)nc5)ccc4c3)sc2c1
InChIInChI=1S/C30H17F5N2OS/c1-16-2-8-25-26(10-16)39-29(37-25)20-6-5-17-11-19(4-3-18(17)12-20)21-7-9-27(36-15-21)30(34,35)38-22-13-23(31)28(33)24(32)14-22/h2-15H,1H3
InChIKeyDDMXKKFLNAFDTM-UHFFFAOYSA-N
MW548.54 g/mol
LogP9.03
Rot. Bonds5

About 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole

2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole (PubChem CID 146335079) has the molecular formula C30H17F5N2OS and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
PubChem CID146335079
Molecular FormulaC30H17F5N2OS
Molecular Weight548.54 g/mol
Exact Mass548.10
IUPAC Name2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc4cc(-c5ccc(C(F)(F)Oc6cc(F)c(F)c(F)c6)nc5)ccc4c3)sc2c1
InChIInChI=1S/C30H17F5N2OS/c1-16-2-8-25-26(10-16)39-29(37-25)20-6-5-17-11-19(4-3-18(17)12-20)21-7-9-27(36-15-21)30(34,35)38-22-13-23(31)28(33)24(32)14-22/h2-15H,1H3
InChIKeyDDMXKKFLNAFDTM-UHFFFAOYSA-N
XLogP9.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole (CID 146335079) is 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(-c3ccc4cc(-c5ccc(C(F)(F)Oc6cc(F)c(F)c(F)c6)nc5)ccc4c3)sc2c1.
What is the InChIKey of 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole?
The InChIKey is DDMXKKFLNAFDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F5N2OS/c1-16-2-8-25-26(10-16)39-29(37-25)20-6-5-17-11-19(4-3-18(17)12-20)21-7-9-27(36-15-21)30(34,35)38-22-13-23(31)28(33)24(32)14-22/h2-15H,1H3.
What are the key properties of 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole?
2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole has a molecular weight of 548.54 g/mol, XLogP of 9.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 146335079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).