ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H27BrN4O10S — CID 124599874

About ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599874) has the molecular formula C35H27BrN4O10S and a molecular weight of 775.59 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599874
• Molecular Formula: C35H27BrN4O10S
• Molecular Weight: 775.59 g/mol
• Exact Mass: 774.06
• IUPAC Name: ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-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(Br)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C35H27BrN4O10S/c1-5-49-34(42)29-18(2)37-35-38(31(29)30-22-9-7-6-8-20(22)10-12-26(30)47-3)33(41)28(51-35)16-19-14-23(36)32(27(15-19)48-4)50-25-13-11-21(39(43)44)17-24(25)40(45)46/h6-17,31H,5H2,1-4H3/b28-16-/t31-/m0/s1
• InChIKey: KPRZCYSBNZYBMA-XKNCUGLGSA-N
• XLogP: 6.34
• TPSA: 174.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.59
LogP ≤ 5	6.34
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,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599874) is ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-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(Br)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

What is the InChIKey of ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KPRZCYSBNZYBMA-XKNCUGLGSA-N. The full InChI is InChI=1S/C35H27BrN4O10S/c1-5-49-34(42)29-18(2)37-35-38(31(29)30-22-9-7-6-8-20(22)10-12-26(30)47-3)33(41)28(51-35)16-19-14-23(36)32(27(15-19)48-4)50-25-13-11-21(39(43)44)17-24(25)40(45)46/h6-17,31H,5H2,1-4H3/b28-16-/t31-/m0/s1.

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

ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 775.59 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).