propan-2-yl (2Z)-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

C34H29N5O6S — CID 6047978

About propan-2-yl (2Z)-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

propan-2-yl (2Z)-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 6047978) has the molecular formula C34H29N5O6S and a molecular weight of 635.70 g/mol. Its IUPAC name is propan-2-yl (2Z)-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: propan-2-yl (2Z)-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: 6047978
• Molecular Formula: C34H29N5O6S
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.18
• IUPAC Name: propan-2-yl (2Z)-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: COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1
• InChI: InChI=1S/C34H29N5O6S/c1-20(2)45-33(41)29-21(3)35-34-38(31(29)22-13-15-27(44-4)16-14-22)32(40)28(46-34)18-24-19-37(25-10-6-5-7-11-25)36-30(24)23-9-8-12-26(17-23)39(42)43/h5-20,31H,1-4H3/b28-18-
• InChIKey: GQTMLAQIRBJCCQ-VEILYXNESA-N
• XLogP: 4.96
• TPSA: 130.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 propan-2-yl (2Z)-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 propan-2-yl (2Z)-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 6047978) is propan-2-yl (2Z)-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 propan-2-yl (2Z)-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 propan-2-yl (2Z)-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 COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2Z)-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 GQTMLAQIRBJCCQ-VEILYXNESA-N. The full InChI is InChI=1S/C34H29N5O6S/c1-20(2)45-33(41)29-21(3)35-34-38(31(29)22-13-15-27(44-4)16-14-22)32(40)28(46-34)18-24-19-37(25-10-6-5-7-11-25)36-30(24)23-9-8-12-26(17-23)39(42)43/h5-20,31H,1-4H3/b28-18-.

What are the key properties of propan-2-yl (2Z)-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?

propan-2-yl (2Z)-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 635.70 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z)-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 6047978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).