[5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol

C45H40Cl2F6N4O9S3 — CID 158964262

About [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol

[5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol (PubChem CID 158964262) has the molecular formula C45H40Cl2F6N4O9S3 and a molecular weight of 1061.93 g/mol. Its IUPAC name is [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol.

Molecular Properties

• Compound Name: [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol
• PubChem CID: 158964262
• Molecular Formula: C45H40Cl2F6N4O9S3
• Molecular Weight: 1061.93 g/mol
• Exact Mass: 1060.12
• IUPAC Name: [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol
• SMILES: COCCO.COCCOCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C#N)c(Cl)c1.CS(=O)(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C22H18ClF3N2O3S.C20H14ClF3N2O4S2.C3H8O2/c1-29-8-9-30-12-19-20(13-31-17-7-4-15(11-27)18(23)10-17)32-21(28-19)14-2-5-16(6-3-14)22(24,25)26;1-32(27,28)30-10-17-18(11-29-15-7-4-13(9-25)16(21)8-15)31-19(26-17)12-2-5-14(6-3-12)20(22,23)24;1-5-3-2-4/h2-7,10H,8-9,12-13H2,1H3;2-8H,10-11H2,1H3;4H,2-3H2,1H3
• InChIKey: JMZOJNZCQCDMRG-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 183.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.93
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol?

The IUPAC name of [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol (CID 158964262) is [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol.

What is the SMILES notation for [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol?

The canonical SMILES for [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol is COCCO.COCCOCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C#N)c(Cl)c1.CS(=O)(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C#N)c(Cl)c1.

What is the InChIKey of [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol?

The InChIKey is JMZOJNZCQCDMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S.C20H14ClF3N2O4S2.C3H8O2/c1-29-8-9-30-12-19-20(13-31-17-7-4-15(11-27)18(23)10-17)32-21(28-19)14-2-5-16(6-3-14)22(24,25)26;1-32(27,28)30-10-17-18(11-29-15-7-4-13(9-25)16(21)8-15)31-19(26-17)12-2-5-14(6-3-12)20(22,23)24;1-5-3-2-4/h2-7,10H,8-9,12-13H2,1H3;2-8H,10-11H2,1H3;4H,2-3H2,1H3.

What are the key properties of [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol?

[5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol has a molecular weight of 1061.93 g/mol, XLogP of 11.13, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3-chloro-4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate;2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;2-methoxyethanol is sourced from PubChem (CID 158964262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).