propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27N3O6S — CID 3992336

About propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3992336) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3992336
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(N)=O
• InChI: InChI=1S/C27H27N3O6S/c1-15(2)36-26(33)23-16(3)29-27-30(24(23)18-8-6-5-7-9-18)25(32)21(37-27)13-17-10-11-19(20(12-17)34-4)35-14-22(28)31/h5-13,15,24H,14H2,1-4H3,(H2,28,31)
• InChIKey: ITDBCHHHSGCGLI-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 122.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3992336) is propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(N)=O.

What is the InChIKey of propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ITDBCHHHSGCGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-15(2)36-26(33)23-16(3)29-27-30(24(23)18-8-6-5-7-9-18)25(32)21(37-27)13-17-10-11-19(20(12-17)34-4)35-14-22(28)31/h5-13,15,24H,14H2,1-4H3,(H2,28,31).

What are the key properties of propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3992336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).