ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H33N3O7S — CID 124551322

About ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124551322) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124551322
• Molecular Formula: C29H33N3O7S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.20
• IUPAC Name: ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C29H33N3O7S/c1-6-37-28(34)25-18(4)30-29-32(26(25)19-7-9-21(38-17(2)3)22(15-19)35-5)27(33)23(40-29)16-20-8-10-24(39-20)31-11-13-36-14-12-31/h7-10,15-17,26H,6,11-14H2,1-5H3/b23-16-/t26-/m0/s1
• InChIKey: DDTMNBHBXVOSJU-VFHYMGCCSA-N
• XLogP: 3.02
• TPSA: 104.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124551322) is ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DDTMNBHBXVOSJU-VFHYMGCCSA-N. The full InChI is InChI=1S/C29H33N3O7S/c1-6-37-28(34)25-18(4)30-29-32(26(25)19-7-9-21(38-17(2)3)22(15-19)35-5)27(33)23(40-29)16-20-8-10-24(39-20)31-11-13-36-14-12-31/h7-10,15-17,26H,6,11-14H2,1-5H3/b23-16-/t26-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.66 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124551322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).