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

C32H24ClN3O7S — CID 99681932

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

ethyl (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99681932) has the molecular formula C32H24ClN3O7S and a molecular weight of 630.08 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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 (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99681932
• Molecular Formula: C32H24ClN3O7S
• Molecular Weight: 630.08 g/mol
• Exact Mass: 629.10
• IUPAC Name: ethyl (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C32H24ClN3O7S/c1-4-42-31(38)27-17(2)34-32-35(29(27)28-21-8-6-5-7-18(21)9-13-25(28)41-3)30(37)26(44-32)16-20-11-14-24(43-20)22-12-10-19(33)15-23(22)36(39)40/h5-16,29H,4H2,1-3H3/b26-16+/t29-/m1/s1
• InChIKey: JKDUVCMZFAACKV-YIECNSLDSA-N
• XLogP: 5.78
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.08
LogP ≤ 5	5.78
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)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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 (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99681932) is ethyl (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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 (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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 (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is JKDUVCMZFAACKV-YIECNSLDSA-N. The full InChI is InChI=1S/C32H24ClN3O7S/c1-4-42-31(38)27-17(2)34-32-35(29(27)28-21-8-6-5-7-18(21)9-13-25(28)41-3)30(37)26(44-32)16-20-11-14-24(43-20)22-12-10-19(33)15-23(22)36(39)40/h5-16,29H,4H2,1-3H3/b26-16+/t29-/m1/s1.

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

ethyl (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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 630.08 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]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 99681932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).