6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole

C31H17F6NOS — CID 146335526

IUPAC6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
SMILESCc1ccc2cc(-c3ccc(C(F)(F)Oc4ccc5nc(-c6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)ccc2c1
InChIInChI=1S/C31H17F6NOS/c1-16-2-3-18-11-19(5-4-17(18)10-16)20-6-8-23(24(32)12-20)31(36,37)39-22-7-9-27-28(15-22)40-30(38-27)21-13-25(33)29(35)26(34)14-21/h2-15H,1H3
InChIKeyPRPULJRNDQUFHW-UHFFFAOYSA-N
MW565.54 g/mol
LogP9.78
Rot. Bonds5

About 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole

6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole (PubChem CID 146335526) has the molecular formula C31H17F6NOS and a molecular weight of 565.54 g/mol. Its IUPAC name is 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
PubChem CID146335526
Molecular FormulaC31H17F6NOS
Molecular Weight565.54 g/mol
Exact Mass565.09
IUPAC Name6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
SMILESCc1ccc2cc(-c3ccc(C(F)(F)Oc4ccc5nc(-c6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)ccc2c1
InChIInChI=1S/C31H17F6NOS/c1-16-2-3-18-11-19(5-4-17(18)10-16)20-6-8-23(24(32)12-20)31(36,37)39-22-7-9-27-28(15-22)40-30(38-27)21-13-25(33)29(35)26(34)14-21/h2-15H,1H3
InChIKeyPRPULJRNDQUFHW-UHFFFAOYSA-N
XLogP9.78
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.54
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole?
The IUPAC name of 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole (CID 146335526) is 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole?
The canonical SMILES for 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole is Cc1ccc2cc(-c3ccc(C(F)(F)Oc4ccc5nc(-c6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)ccc2c1.
What is the InChIKey of 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole?
The InChIKey is PRPULJRNDQUFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F6NOS/c1-16-2-3-18-11-19(5-4-17(18)10-16)20-6-8-23(24(32)12-20)31(36,37)39-22-7-9-27-28(15-22)40-30(38-27)21-13-25(33)29(35)26(34)14-21/h2-15H,1H3.
What are the key properties of 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole?
6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole has a molecular weight of 565.54 g/mol, XLogP of 9.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole is sourced from PubChem (CID 146335526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).