2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole

C30H26F5NO2S — CID 146335529

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole
SMILESCC1CCC(C2CCc3cc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)ccc3C2)OC1
InChIInChI=1S/C30H26F5NO2S/c1-16-2-9-26(37-15-16)21-6-5-17-10-18(3-4-19(17)11-21)20-7-8-25-27(12-20)39-29(36-25)30(34,35)38-22-13-23(31)28(33)24(32)14-22/h3-4,7-8,10,12-14,16,21,26H,2,5-6,9,11,15H2,1H3
InChIKeyPKXBLLNIBDFHOO-UHFFFAOYSA-N
MW559.60 g/mol
LogP8.43
Rot. Bonds5

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole (PubChem CID 146335529) has the molecular formula C30H26F5NO2S and a molecular weight of 559.60 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole
PubChem CID146335529
Molecular FormulaC30H26F5NO2S
Molecular Weight559.60 g/mol
Exact Mass559.16
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole
SMILESCC1CCC(C2CCc3cc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)ccc3C2)OC1
InChIInChI=1S/C30H26F5NO2S/c1-16-2-9-26(37-15-16)21-6-5-17-10-18(3-4-19(17)11-21)20-7-8-25-27(12-20)39-29(36-25)30(34,35)38-22-13-23(31)28(33)24(32)14-22/h3-4,7-8,10,12-14,16,21,26H,2,5-6,9,11,15H2,1H3
InChIKeyPKXBLLNIBDFHOO-UHFFFAOYSA-N
XLogP8.43
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 58.43
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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole (CID 146335529) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole is CC1CCC(C2CCc3cc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)ccc3C2)OC1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole?
The InChIKey is PKXBLLNIBDFHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5NO2S/c1-16-2-9-26(37-15-16)21-6-5-17-10-18(3-4-19(17)11-21)20-7-8-25-27(12-20)39-29(36-25)30(34,35)38-22-13-23(31)28(33)24(32)14-22/h3-4,7-8,10,12-14,16,21,26H,2,5-6,9,11,15H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole has a molecular weight of 559.60 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 146335529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).