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

C46H55ClN6O8S4 — CID 158532098

IUPAC4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1.CS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C23H27N3O4S2.C16H20ClN3OS.C7H8O3S/c1-3-16-12-24-23(25-13-16)30-20-6-4-17(5-7-20)22-26-18(15-31-22)14-29-19-8-10-21(11-9-19)32(2,27)28;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;1-11(9,10)7-4-2-6(8)3-5-7/h8-13,15,17,20H,3-7,14H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,8H,1H3
InChIKeyHNMPJSWUYNICOV-UHFFFAOYSA-N
MW983.70 g/mol
LogP9.72
Rot. Bonds14

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

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol (PubChem CID 158532098) has the molecular formula C46H55ClN6O8S4 and a molecular weight of 983.70 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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol
PubChem CID158532098
Molecular FormulaC46H55ClN6O8S4
Molecular Weight983.70 g/mol
Exact Mass982.27
IUPAC Name4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1.CS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C23H27N3O4S2.C16H20ClN3OS.C7H8O3S/c1-3-16-12-24-23(25-13-16)30-20-6-4-17(5-7-20)22-26-18(15-31-22)14-29-19-8-10-21(11-9-19)32(2,27)28;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;1-11(9,10)7-4-2-6(8)3-5-7/h8-13,15,17,20H,3-7,14H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,8H,1H3
InChIKeyHNMPJSWUYNICOV-UHFFFAOYSA-N
XLogP9.72
TPSA193.54 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.70
LogP ≤ 59.72
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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol (CID 158532098) is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol is CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1.CS(=O)(=O)c1ccc(O)cc1.
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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol?
The InChIKey is HNMPJSWUYNICOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2.C16H20ClN3OS.C7H8O3S/c1-3-16-12-24-23(25-13-16)30-20-6-4-17(5-7-20)22-26-18(15-31-22)14-29-19-8-10-21(11-9-19)32(2,27)28;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;1-11(9,10)7-4-2-6(8)3-5-7/h8-13,15,17,20H,3-7,14H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,8H,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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol?
4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol has a molecular weight of 983.70 g/mol, XLogP of 9.72, 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-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole;4-methylsulfonylphenol is sourced from PubChem (CID 158532098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).