2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole

C27H20F3N3S2 — CID 159715926

IUPAC2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole
SMILESCc1cccc(Cc2nc(-c3cncc(-c4csc(Cc5cccc(C(F)(F)F)c5)n4)c3)cs2)c1
InChIInChI=1S/C27H20F3N3S2/c1-17-4-2-5-18(8-17)10-25-32-23(15-34-25)20-12-21(14-31-13-20)24-16-35-26(33-24)11-19-6-3-7-22(9-19)27(28,29)30/h2-9,12-16H,10-11H2,1H3
InChIKeyMDWLBPNZYNOGRD-UHFFFAOYSA-N
MW507.61 g/mol
LogP7.84
Rot. Bonds6

About 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole

2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole (PubChem CID 159715926) has the molecular formula C27H20F3N3S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole
PubChem CID159715926
Molecular FormulaC27H20F3N3S2
Molecular Weight507.61 g/mol
Exact Mass507.11
IUPAC Name2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole
SMILESCc1cccc(Cc2nc(-c3cncc(-c4csc(Cc5cccc(C(F)(F)F)c5)n4)c3)cs2)c1
InChIInChI=1S/C27H20F3N3S2/c1-17-4-2-5-18(8-17)10-25-32-23(15-34-25)20-12-21(14-31-13-20)24-16-35-26(33-24)11-19-6-3-7-22(9-19)27(28,29)30/h2-9,12-16H,10-11H2,1H3
InChIKeyMDWLBPNZYNOGRD-UHFFFAOYSA-N
XLogP7.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxamide
CID 157277638
4-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
CID 159061814
N-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
CID 159715925
1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]propan-2-ol
CID 115089163
2-[[4-(oxiran-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 143872478
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-methylpyridine
CID 175294589
4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
CID 79832251
ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate
CID 66939745
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
3-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-1-ol
CID 115039739
1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966447

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole (CID 159715926) is 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole is Cc1cccc(Cc2nc(-c3cncc(-c4csc(Cc5cccc(C(F)(F)F)c5)n4)c3)cs2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole?
The InChIKey is MDWLBPNZYNOGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3S2/c1-17-4-2-5-18(8-17)10-25-32-23(15-34-25)20-12-21(14-31-13-20)24-16-35-26(33-24)11-19-6-3-7-22(9-19)27(28,29)30/h2-9,12-16H,10-11H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole?
2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole has a molecular weight of 507.61 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 159715926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).