ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H27ClN4O6S — CID 126048751

About ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048751) has the molecular formula C30H27ClN4O6S and a molecular weight of 607.09 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048751
• Molecular Formula: C30H27ClN4O6S
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.13
• IUPAC Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)c2=O)=N1
• InChI: InChI=1S/C30H27ClN4O6S/c1-4-7-23-26(29(37)41-5-2)27(22-16-18(31)9-14-24(22)40-3)34-28(36)25(42-30(34)32-23)17-21-8-6-15-33(21)19-10-12-20(13-11-19)35(38)39/h6,8-17,27H,4-5,7H2,1-3H3/b25-17+/t27-/m0/s1
• InChIKey: KFAHLBZXBJRTBD-CSJROMOCSA-N
• XLogP: 4.94
• TPSA: 117.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048751) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KFAHLBZXBJRTBD-CSJROMOCSA-N. The full InChI is InChI=1S/C30H27ClN4O6S/c1-4-7-23-26(29(37)41-5-2)27(22-16-18(31)9-14-24(22)40-3)34-28(36)25(42-30(34)32-23)17-21-8-6-15-33(21)19-10-12-20(13-11-19)35(38)39/h6,8-17,27H,4-5,7H2,1-3H3/b25-17+/t27-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.09 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).