5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol

C61H61BrClF6N3O8S5 — CID 159940845

IUPAC5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol
SMILESCCOC(=O)CBr.CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.Cc1cc(S)ccc1O.Cc1cc(SC#N)ccc1O.Cc1ccccc1O.Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCl
InChIInChI=1S/C23H22F3NO3S2.C12H9ClF3NS.C8H7NOS.C7H8OS.C7H8O.C4H7BrO2/c1-4-29-21(28)12-30-19-10-9-18(11-14(19)2)31-13-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26;1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16;1-6-4-7(11-5-9)2-3-8(6)10;1-5-4-6(9)2-3-7(5)8;1-6-4-2-3-5-7(6)8;1-2-7-4(6)3-5/h5-11H,4,12-13H2,1-3H3;2-5H,6H2,1H3;2-4,10H,1H3;2-4,8-9H,1H3;2-5,8H,1H3;2-3H2,1H3
InChIKeyOAVXTTRLCXHPIZ-UHFFFAOYSA-N
MW1353.85 g/mol
LogP18.46
Rot. Bonds13

About 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol

5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol (PubChem CID 159940845) has the molecular formula C61H61BrClF6N3O8S5 and a molecular weight of 1353.85 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol
PubChem CID159940845
Molecular FormulaC61H61BrClF6N3O8S5
Molecular Weight1353.85 g/mol
Exact Mass1351.18
IUPAC Name5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol
SMILESCCOC(=O)CBr.CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.Cc1cc(S)ccc1O.Cc1cc(SC#N)ccc1O.Cc1ccccc1O.Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCl
InChIInChI=1S/C23H22F3NO3S2.C12H9ClF3NS.C8H7NOS.C7H8OS.C7H8O.C4H7BrO2/c1-4-29-21(28)12-30-19-10-9-18(11-14(19)2)31-13-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26;1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16;1-6-4-7(11-5-9)2-3-8(6)10;1-5-4-6(9)2-3-7(5)8;1-6-4-2-3-5-7(6)8;1-2-7-4(6)3-5/h5-11H,4,12-13H2,1-3H3;2-5H,6H2,1H3;2-4,10H,1H3;2-4,8-9H,1H3;2-5,8H,1H3;2-3H2,1H3
InChIKeyOAVXTTRLCXHPIZ-UHFFFAOYSA-N
XLogP18.46
TPSA172.09 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.85
LogP ≤ 518.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol (CID 159940845) is 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol is CCOC(=O)CBr.CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.Cc1cc(S)ccc1O.Cc1cc(SC#N)ccc1O.Cc1ccccc1O.Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol?
The InChIKey is OAVXTTRLCXHPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S2.C12H9ClF3NS.C8H7NOS.C7H8OS.C7H8O.C4H7BrO2/c1-4-29-21(28)12-30-19-10-9-18(11-14(19)2)31-13-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26;1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16;1-6-4-7(11-5-9)2-3-8(6)10;1-5-4-6(9)2-3-7(5)8;1-6-4-2-3-5-7(6)8;1-2-7-4(6)3-5/h5-11H,4,12-13H2,1-3H3;2-5H,6H2,1H3;2-4,10H,1H3;2-4,8-9H,1H3;2-5,8H,1H3;2-3H2,1H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol?
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol has a molecular weight of 1353.85 g/mol, XLogP of 18.46, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 2-bromoacetate;ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate;(4-hydroxy-3-methylphenyl) thiocyanate;2-methylphenol;2-methyl-4-sulfanylphenol is sourced from PubChem (CID 159940845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).