ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H29N3O5S — CID 126143872

About ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126143872) has the molecular formula C37H29N3O5S and a molecular weight of 627.72 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126143872
• Molecular Formula: C37H29N3O5S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.18
• IUPAC Name: ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C37H29N3O5S/c1-3-45-36(43)30-31(24-15-8-5-9-16-24)38-37-40(32(30)25-17-12-18-26(21-25)44-2)35(42)33(46-37)29-27-19-10-11-20-28(27)39(34(29)41)22-23-13-6-4-7-14-23/h4-21,32H,3,22H2,1-2H3/b33-29-/t32-/m0/s1
• InChIKey: YJGHHGKUUVBBQN-KLTDSXCCSA-N
• XLogP: 4.86
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126143872) is ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1.

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

The InChIKey is YJGHHGKUUVBBQN-KLTDSXCCSA-N. The full InChI is InChI=1S/C37H29N3O5S/c1-3-45-36(43)30-31(24-15-8-5-9-16-24)38-37-40(32(30)25-17-12-18-26(21-25)44-2)35(42)33(46-37)29-27-19-10-11-20-28(27)39(34(29)41)22-23-13-6-4-7-14-23/h4-21,32H,3,22H2,1-2H3/b33-29-/t32-/m0/s1.

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

ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 627.72 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126143872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).