propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H28N2O6S2 — CID 126198170

About propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126198170) has the molecular formula C31H28N2O6S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126198170
• Molecular Formula: C31H28N2O6S2
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.14
• IUPAC Name: propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccccc1-c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)o1
• InChI: InChI=1S/C31H28N2O6S2/c1-17(2)38-30(36)26-18(3)32-31-33(27(26)19-10-13-21(40-5)14-11-19)28(34)25(41-31)16-20-12-15-24(39-20)22-8-6-7-9-23(22)29(35)37-4/h6-17,27H,1-5H3/b25-16-/t27-/m0/s1
• InChIKey: QTMFOXSRRJSRSW-BIWBSIMWSA-N
• XLogP: 4.96
• TPSA: 100.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126198170) is propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccccc1-c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)o1.

What is the InChIKey of propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QTMFOXSRRJSRSW-BIWBSIMWSA-N. The full InChI is InChI=1S/C31H28N2O6S2/c1-17(2)38-30(36)26-18(3)32-31-33(27(26)19-10-13-21(40-5)14-11-19)28(34)25(41-31)16-20-12-15-24(39-20)22-8-6-7-9-23(22)29(35)37-4/h6-17,27H,1-5H3/b25-16-/t27-/m0/s1.

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

propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126198170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).