4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol

C46H53ClF2N6O8S4 — CID 157091985

IUPAC4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CS(=O)(=O)c1ccc(O)c(F)c1
InChIInChI=1S/C23H26FN3O4S2.C16H20ClN3OS.C7H7FO3S/c1-3-15-11-25-23(26-12-15)31-18-6-4-16(5-7-18)22-27-17(14-32-22)13-30-21-9-8-19(10-20(21)24)33(2,28)29;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;1-12(10,11)5-2-3-7(9)6(8)4-5/h8-12,14,16,18H,3-7,13H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-4,9H,1H3
InChIKeyAETQFXRJTRLQMR-UHFFFAOYSA-N
MW1019.68 g/mol
LogP10.00
Rot. Bonds14

About 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol (PubChem CID 157091985) has the molecular formula C46H53ClF2N6O8S4 and a molecular weight of 1019.68 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol
PubChem CID157091985
Molecular FormulaC46H53ClF2N6O8S4
Molecular Weight1019.68 g/mol
Exact Mass1018.25
IUPAC Name4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CS(=O)(=O)c1ccc(O)c(F)c1
InChIInChI=1S/C23H26FN3O4S2.C16H20ClN3OS.C7H7FO3S/c1-3-15-11-25-23(26-12-15)31-18-6-4-16(5-7-18)22-27-17(14-32-22)13-30-21-9-8-19(10-20(21)24)33(2,28)29;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;1-12(10,11)5-2-3-7(9)6(8)4-5/h8-12,14,16,18H,3-7,13H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-4,9H,1H3
InChIKeyAETQFXRJTRLQMR-UHFFFAOYSA-N
XLogP10.00
TPSA193.54 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.68
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol?
The IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol (CID 157091985) is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol.
What is the SMILES notation for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol?
The canonical SMILES for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol is CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4F)cs3)CC2)nc1.CS(=O)(=O)c1ccc(O)c(F)c1.
What is the InChIKey of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol?
The InChIKey is AETQFXRJTRLQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S2.C16H20ClN3OS.C7H7FO3S/c1-3-15-11-25-23(26-12-15)31-18-6-4-16(5-7-18)22-27-17(14-32-22)13-30-21-9-8-19(10-20(21)24)33(2,28)29;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;1-12(10,11)5-2-3-7(9)6(8)4-5/h8-12,14,16,18H,3-7,13H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-4,9H,1H3.
What are the key properties of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol?
4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol has a molecular weight of 1019.68 g/mol, XLogP of 10.00, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-1,3-thiazole;2-fluoro-4-methylsulfonylphenol is sourced from PubChem (CID 157091985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).