ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H26N4O7S — CID 124557498

About ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557498) has the molecular formula C29H26N4O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557498
• Molecular Formula: C29H26N4O7S
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.15
• IUPAC Name: ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H26N4O7S/c1-5-40-28(35)25-17(2)30-29-32(26(25)18-8-13-22(38-3)23(15-18)39-4)27(34)24(41-29)16-21-7-6-14-31(21)19-9-11-20(12-10-19)33(36)37/h6-16,26H,5H2,1-4H3/b24-16-/t26-/m1/s1
• InChIKey: QADDZPXBASTZMH-GTWFGUSFSA-N
• XLogP: 3.51
• TPSA: 127.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557498) is ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is QADDZPXBASTZMH-GTWFGUSFSA-N. The full InChI is InChI=1S/C29H26N4O7S/c1-5-40-28(35)25-17(2)30-29-32(26(25)18-8-13-22(38-3)23(15-18)39-4)27(34)24(41-29)16-21-7-6-14-31(21)19-9-11-20(12-10-19)33(36)37/h6-16,26H,5H2,1-4H3/b24-16-/t26-/m1/s1.

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

ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 574.62 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).