ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H29N3O8S — CID 3665277

About ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3665277) has the molecular formula C31H29N3O8S and a molecular weight of 603.65 g/mol. Its IUPAC name is ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3665277
• Molecular Formula: C31H29N3O8S
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.17
• IUPAC Name: ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C31H29N3O8S/c1-6-40-30(36)27-18(4)32-31-33(28(27)20-10-12-24(41-17(2)3)25(15-20)39-5)29(35)26(43-31)16-22-11-13-23(42-22)19-8-7-9-21(14-19)34(37)38/h7-17,28H,6H2,1-5H3
• InChIKey: LGSHMJZUWIRCDZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.76
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 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3665277) is ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LGSHMJZUWIRCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O8S/c1-6-40-30(36)27-18(4)32-31-33(28(27)20-10-12-24(41-17(2)3)25(15-20)39-5)29(35)26(43-31)16-22-11-13-23(42-22)19-8-7-9-21(14-19)34(37)38/h7-17,28H,6H2,1-5H3.

What are the key properties of ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3665277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).