ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H29N3O6S2 — CID 98103547

About ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98103547) has the molecular formula C32H29N3O6S2 and a molecular weight of 615.73 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98103547
• Molecular Formula: C32H29N3O6S2
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.15
• IUPAC Name: ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C32H29N3O6S2/c1-5-40-23-12-10-22(11-13-23)29-28(31(37)41-6-2)20(4)33-32-34(29)30(36)27(43-32)18-21-9-16-26(25(17-21)35(38)39)42-24-14-7-19(3)8-15-24/h7-18,29H,5-6H2,1-4H3/b27-18+/t29-/m0/s1
• InChIKey: BNBFQIBEVLCQTA-NNAGEYCMSA-N
• XLogP: 5.56
• TPSA: 113.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	5.56
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-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98103547) is ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1.

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

The InChIKey is BNBFQIBEVLCQTA-NNAGEYCMSA-N. The full InChI is InChI=1S/C32H29N3O6S2/c1-5-40-23-12-10-22(11-13-23)29-28(31(37)41-6-2)20(4)33-32-34(29)30(36)27(43-32)18-21-9-16-26(25(17-21)35(38)39)42-24-14-7-19(3)8-15-24/h7-18,29H,5-6H2,1-4H3/b27-18+/t29-/m0/s1.

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

ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 615.73 g/mol, XLogP of 5.56, 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-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98103547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).