ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate

C29H24F5NO3S2 — CID 11995992

About ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 11995992) has the molecular formula C29H24F5NO3S2 and a molecular weight of 593.64 g/mol. Its IUPAC name is ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate
• PubChem CID: 11995992
• Molecular Formula: C29H24F5NO3S2
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.11
• IUPAC Name: ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(SC(c2ccc(F)cc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
• InChI: InChI=1S/C29H24F5NO3S2/c1-4-37-25(36)15-38-24-12-10-21(13-16(24)2)39-27(22-11-9-20(30)14-23(22)31)26-17(3)35-28(40-26)18-5-7-19(8-6-18)29(32,33)34/h5-14,27H,4,15H2,1-3H3
• InChIKey: NCMVEZOGVZAOBW-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 48.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate (CID 11995992) is ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SC(c2ccc(F)cc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.

What is the InChIKey of ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate?

The InChIKey is NCMVEZOGVZAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5NO3S2/c1-4-37-25(36)15-38-24-12-10-21(13-16(24)2)39-27(22-11-9-20(30)14-23(22)31)26-17(3)35-28(40-26)18-5-7-19(8-6-18)29(32,33)34/h5-14,27H,4,15H2,1-3H3.

What are the key properties of ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate?

ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 593.64 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 11995992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).