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

C32H16F8N2OS — CID 146335404

IUPAC2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)nc3)sc2c1
InChIInChI=1S/C32H16F8N2OS/c1-15-2-6-27-28(8-15)44-31(42-27)16-3-7-26(41-14-16)18-11-22(34)29(23(35)12-18)32(39,40)43-19-4-5-20(21(33)13-19)17-9-24(36)30(38)25(37)10-17/h2-14H,1H3
InChIKeyMSTPCRQOGQZPSK-UHFFFAOYSA-N
MW628.54 g/mol
LogP9.96
Rot. Bonds6

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

2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole (PubChem CID 146335404) has the molecular formula C32H16F8N2OS and a molecular weight of 628.54 g/mol. Its IUPAC name is 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
PubChem CID146335404
Molecular FormulaC32H16F8N2OS
Molecular Weight628.54 g/mol
Exact Mass628.09
IUPAC Name2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)nc3)sc2c1
InChIInChI=1S/C32H16F8N2OS/c1-15-2-6-27-28(8-15)44-31(42-27)16-3-7-26(41-14-16)18-11-22(34)29(23(35)12-18)32(39,40)43-19-4-5-20(21(33)13-19)17-9-24(36)30(38)25(37)10-17/h2-14H,1H3
InChIKeyMSTPCRQOGQZPSK-UHFFFAOYSA-N
XLogP9.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.54
LogP ≤ 59.96
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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Related Compounds

2-(Chroman-3-yl)-6-(pyridin-4-yl)benzo[d]thiazole
CID 46879639
2-(Chroman-3-yl)-6-(2-methylpyridin-4-yl)benzo[d]thiazole
CID 46879640
2-[[4-[[3-(2-Methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
CID 86766333
6-Methoxy-2-[2-(4-methoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155546195
2-[(4-Methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole
CID 45273731
6-Methoxy-2-[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,3-benzothiazole
CID 155543276
(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole
CID 165386783
2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
CID 171037375
6-(2-Ethoxypyridin-3-yl)-1,3-benzothiazole
CID 56702244
2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
CID 117076984
2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
CID 117076985
2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
CID 117076986

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole (CID 146335404) is 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)nc3)sc2c1.
What is the InChIKey of 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole?
The InChIKey is MSTPCRQOGQZPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F8N2OS/c1-15-2-6-27-28(8-15)44-31(42-27)16-3-7-26(41-14-16)18-11-22(34)29(23(35)12-18)32(39,40)43-19-4-5-20(21(33)13-19)17-9-24(36)30(38)25(37)10-17/h2-14H,1H3.
What are the key properties of 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole?
2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole has a molecular weight of 628.54 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 146335404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).