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

C34H27N5O6S — CID 99658099

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

prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99658099) has the molecular formula C34H27N5O6S and a molecular weight of 633.69 g/mol. Its IUPAC name is prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99658099
• Molecular Formula: C34H27N5O6S
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.17
• IUPAC Name: prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C34H27N5O6S/c1-4-17-45-33(41)29-21(2)35-34-38(31(29)22-13-15-27(44-3)16-14-22)32(40)28(46-34)19-24-20-37(25-10-6-5-7-11-25)36-30(24)23-9-8-12-26(18-23)39(42)43/h4-16,18-20,31H,1,17H2,2-3H3/b28-19-/t31-/m1/s1
• InChIKey: YXICJMYZRHNDNI-KUSDHMTMSA-N
• XLogP: 4.73
• TPSA: 130.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99658099) is prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is YXICJMYZRHNDNI-KUSDHMTMSA-N. The full InChI is InChI=1S/C34H27N5O6S/c1-4-17-45-33(41)29-21(2)35-34-38(31(29)22-13-15-27(44-3)16-14-22)32(40)28(46-34)19-24-20-37(25-10-6-5-7-11-25)36-30(24)23-9-8-12-26(18-23)39(42)43/h4-16,18-20,31H,1,17H2,2-3H3/b28-19-/t31-/m1/s1.

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

prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 633.69 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99658099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).