prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29N3O7S — CID 6119935

About prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6119935) has the molecular formula C29H29N3O7S and a molecular weight of 563.63 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6119935
• Molecular Formula: C29H29N3O7S
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.17
• IUPAC Name: prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1ccc(OCCCC)c(OC)c1
• InChI: InChI=1S/C29H29N3O7S/c1-5-7-15-38-22-13-10-20(17-23(22)37-4)26-25(28(34)39-14-6-2)18(3)30-29-31(26)27(33)24(40-29)16-19-8-11-21(12-9-19)32(35)36/h6,8-13,16-17,26H,2,5,7,14-15H2,1,3-4H3/b24-16-
• InChIKey: DTXYOMOVIYBAGY-JLPGSUDCSA-N
• XLogP: 4.06
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6119935) is prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1ccc(OCCCC)c(OC)c1.

What is the InChIKey of prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DTXYOMOVIYBAGY-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H29N3O7S/c1-5-7-15-38-22-13-10-20(17-23(22)37-4)26-25(28(34)39-14-6-2)18(3)30-29-31(26)27(33)24(40-29)16-19-8-11-21(12-9-19)32(35)36/h6,8-13,16-17,26H,2,5,7,14-15H2,1,3-4H3/b24-16-.

What are the key properties of prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.63 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6119935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).