2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole

C32H29F6NO2S — CID 146335400

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole
SMILESCC1CCC2CC(COc3ccc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)CCC2C1
InChIInChI=1S/C32H29F6NO2S/c1-17-2-4-20-11-18(3-5-19(20)10-17)16-40-22-7-8-24(25(33)13-22)21-6-9-28-29(12-21)42-31(39-28)32(37,38)41-23-14-26(34)30(36)27(35)15-23/h6-9,12-15,17-20H,2-5,10-11,16H2,1H3
InChIKeyAVBJPKNXEVPWFE-UHFFFAOYSA-N
MW605.64 g/mol
LogP9.88
Rot. Bonds7

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole (PubChem CID 146335400) has the molecular formula C32H29F6NO2S and a molecular weight of 605.64 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole
PubChem CID146335400
Molecular FormulaC32H29F6NO2S
Molecular Weight605.64 g/mol
Exact Mass605.18
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole
SMILESCC1CCC2CC(COc3ccc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)CCC2C1
InChIInChI=1S/C32H29F6NO2S/c1-17-2-4-20-11-18(3-5-19(20)10-17)16-40-22-7-8-24(25(33)13-22)21-6-9-28-29(12-21)42-31(39-28)32(37,38)41-23-14-26(34)30(36)27(35)15-23/h6-9,12-15,17-20H,2-5,10-11,16H2,1H3
InChIKeyAVBJPKNXEVPWFE-UHFFFAOYSA-N
XLogP9.88
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 59.88
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-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole (CID 146335400) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole is CC1CCC2CC(COc3ccc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is AVBJPKNXEVPWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6NO2S/c1-17-2-4-20-11-18(3-5-19(20)10-17)16-40-22-7-8-24(25(33)13-22)21-6-9-28-29(12-21)42-31(39-28)32(37,38)41-23-14-26(34)30(36)27(35)15-23/h6-9,12-15,17-20H,2-5,10-11,16H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole has a molecular weight of 605.64 g/mol, XLogP of 9.88, 7 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-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 146335400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).