methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H26FN3O7S — CID 99658253

About methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99658253) has the molecular formula C33H26FN3O7S and a molecular weight of 627.65 g/mol. Its IUPAC name is methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99658253
• Molecular Formula: C33H26FN3O7S
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.15
• IUPAC Name: methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C33H26FN3O7S/c1-17-26(32(41)43-4)28(20-11-14-24(44-18(2)38)25(15-20)42-3)37-31(40)29(45-33(37)35-17)27-22-7-5-6-8-23(22)36(30(27)39)16-19-9-12-21(34)13-10-19/h5-15,28H,16H2,1-4H3/b29-27-/t28-/m0/s1
• InChIKey: VCIKVMMNJDJODG-SUUDBTLLSA-N
• XLogP: 3.40
• TPSA: 116.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99658253) is methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VCIKVMMNJDJODG-SUUDBTLLSA-N. The full InChI is InChI=1S/C33H26FN3O7S/c1-17-26(32(41)43-4)28(20-11-14-24(44-18(2)38)25(15-20)42-3)37-31(40)29(45-33(37)35-17)27-22-7-5-6-8-23(22)36(30(27)39)16-19-9-12-21(34)13-10-19/h5-15,28H,16H2,1-4H3/b29-27-/t28-/m0/s1.

What are the key properties of methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 627.65 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99658253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).