methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N2O3S2 — CID 126053039

About methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126053039) has the molecular formula C31H30N2O3S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126053039
• Molecular Formula: C31H30N2O3S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.17
• IUPAC Name: methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(S[C@@H](C)CC)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C31H30N2O3S2/c1-5-19(3)37-25-17-16-21(22-14-10-11-15-23(22)25)18-26-29(34)33-28(20-12-8-7-9-13-20)27(30(35)36-4)24(6-2)32-31(33)38-26/h7-19,28H,5-6H2,1-4H3/b26-18-/t19-,28+/m0/s1
• InChIKey: RWOCYAUCDNHXBR-RPFKBNGQSA-N
• XLogP: 5.84
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126053039) is methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(S[C@@H](C)CC)c4ccccc34)c2=O)=N1.

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

The InChIKey is RWOCYAUCDNHXBR-RPFKBNGQSA-N. The full InChI is InChI=1S/C31H30N2O3S2/c1-5-19(3)37-25-17-16-21(22-14-10-11-15-23(22)25)18-26-29(34)33-28(20-12-8-7-9-13-20)27(30(35)36-4)24(6-2)32-31(33)38-26/h7-19,28H,5-6H2,1-4H3/b26-18-/t19-,28+/m0/s1.

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

methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 542.73 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126053039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).