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

C27H23N3O6S2 — CID 124557002

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

ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557002) has the molecular formula C27H23N3O6S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557002
• Molecular Formula: C27H23N3O6S2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.10
• IUPAC Name: ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cccs1
• InChI: InChI=1S/C27H23N3O6S2/c1-5-35-26(32)23-16(4)28-27-29(24(23)21-7-6-10-37-21)25(31)22(38-27)13-18-8-9-20(36-18)17-11-14(2)15(3)19(12-17)30(33)34/h6-13,24H,5H2,1-4H3/b22-13-/t24-/m0/s1
• InChIKey: LXTMLZGGQIWGMC-MFUBYVTQSA-N
• XLogP: 4.64
• TPSA: 116.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.64
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 (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557002) is ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cccs1.

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

The InChIKey is LXTMLZGGQIWGMC-MFUBYVTQSA-N. The full InChI is InChI=1S/C27H23N3O6S2/c1-5-35-26(32)23-16(4)28-27-29(24(23)21-7-6-10-37-21)25(31)22(38-27)13-18-8-9-20(36-18)17-11-14(2)15(3)19(12-17)30(33)34/h6-13,24H,5H2,1-4H3/b22-13-/t24-/m0/s1.

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

ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 549.63 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).