ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H28N4O6S2 — CID 137043342

About ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137043342) has the molecular formula C29H28N4O6S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137043342
• Molecular Formula: C29H28N4O6S2
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.15
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(=O)[nH]4)o3)c2=O)=N1
• InChI: InChI=1S/C29H28N4O6S2/c1-5-9-19-24(27(36)38-6-2)25(18-10-7-8-11-20(18)37-4)33-26(35)21(40-29(33)31-19)15-17-12-13-23(39-17)41-28-30-16(3)14-22(34)32-28/h7-8,10-15,25H,5-6,9H2,1-4H3,(H,30,32,34)/b21-15+/t25-/m0/s1
• InChIKey: MXAGESZDYSAOMS-WZLQQZPBSA-N
• XLogP: 3.72
• TPSA: 128.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137043342) is ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(=O)[nH]4)o3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MXAGESZDYSAOMS-WZLQQZPBSA-N. The full InChI is InChI=1S/C29H28N4O6S2/c1-5-9-19-24(27(36)38-6-2)25(18-10-7-8-11-20(18)37-4)33-26(35)21(40-29(33)31-19)15-17-12-13-23(39-17)41-28-30-16(3)14-22(34)32-28/h7-8,10-15,25H,5-6,9H2,1-4H3,(H,30,32,34)/b21-15+/t25-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.70 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137043342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).