ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H32N6O5S — CID 44521505

About ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44521505) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 44521505
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3-n3cc(CNC(=O)OC(C)(C)C)nn3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C31H32N6O5S/c1-6-41-28(39)25-19(2)33-29-37(26(25)20-12-8-7-9-13-20)27(38)24(43-29)16-21-14-10-11-15-23(21)36-18-22(34-35-36)17-32-30(40)42-31(3,4)5/h7-16,18,26H,6,17H2,1-5H3,(H,32,40)/b24-16-
• InChIKey: DUWIEGZGCCZPIW-JLPGSUDCSA-N
• XLogP: 3.40
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44521505) is ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3-n3cc(CNC(=O)OC(C)(C)C)nn3)c(=O)n2C1c1ccccc1.

What is the InChIKey of ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DUWIEGZGCCZPIW-JLPGSUDCSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-6-41-28(39)25-19(2)33-29-37(26(25)20-12-8-7-9-13-20)27(38)24(43-29)16-21-14-10-11-15-23(21)36-18-22(34-35-36)17-32-30(40)42-31(3,4)5/h7-16,18,26H,6,17H2,1-5H3,(H,32,40)/b24-16-.

What are the key properties of ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44521505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).