ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H27F3N4O4S2 — CID 40735991

About ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40735991) has the molecular formula C33H27F3N4O4S2 and a molecular weight of 664.73 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40735991
• Molecular Formula: C33H27F3N4O4S2
• Molecular Weight: 664.73 g/mol
• Exact Mass: 664.14
• IUPAC Name: ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C33H27F3N4O4S2/c1-5-44-32(42)27-18(3)38-33-40(28(27)20-7-9-22(34)10-8-20)31(41)26(46-33)14-19-6-11-25(43-4)21(13-19)16-45-30-23(15-37)17(2)12-24(39-30)29(35)36/h6-14,28-29H,5,16H2,1-4H3/b26-14-/t28-/m0/s1
• InChIKey: KCUNCRISXGIODP-YRSDHNRQSA-N
• XLogP: 5.75
• TPSA: 106.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.73
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40735991) is ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccc(F)cc1.

What is the InChIKey of ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KCUNCRISXGIODP-YRSDHNRQSA-N. The full InChI is InChI=1S/C33H27F3N4O4S2/c1-5-44-32(42)27-18(3)38-33-40(28(27)20-7-9-22(34)10-8-20)31(41)26(46-33)14-19-6-11-25(43-4)21(13-19)16-45-30-23(15-37)17(2)12-24(39-30)29(35)36/h6-14,28-29H,5,16H2,1-4H3/b26-14-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 664.73 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40735991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).