ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H31Cl2N3O10S — CID 126043285

About ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043285) has the molecular formula C35H31Cl2N3O10S and a molecular weight of 756.62 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043285
• Molecular Formula: C35H31Cl2N3O10S
• Molecular Weight: 756.62 g/mol
• Exact Mass: 755.11
• IUPAC Name: ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4cccc([N+](=O)[O-])c4)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C35H31Cl2N3O10S/c1-5-47-27-16-22(10-11-26(27)49-18-29(41)46-4)31-30(34(43)48-6-2)19(3)38-35-39(31)33(42)28(51-35)15-21-13-24(36)32(25(37)14-21)50-17-20-8-7-9-23(12-20)40(44)45/h7-16,31H,5-6,17-18H2,1-4H3/b28-15-/t31-/m0/s1
• InChIKey: BUBNKENQKPFFNS-PGUFECHJSA-N
• XLogP: 5.54
• TPSA: 157.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043285) is ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4cccc([N+](=O)[O-])c4)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BUBNKENQKPFFNS-PGUFECHJSA-N. The full InChI is InChI=1S/C35H31Cl2N3O10S/c1-5-47-27-16-22(10-11-26(27)49-18-29(41)46-4)31-30(34(43)48-6-2)19(3)38-35-39(31)33(42)28(51-35)15-21-13-24(36)32(25(37)14-21)50-17-20-8-7-9-23(12-20)40(44)45/h7-16,31H,5-6,17-18H2,1-4H3/b28-15-/t31-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 756.62 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).