(2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C29H23N5O3S — CID 39695487

About (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 39695487) has the molecular formula C29H23N5O3S and a molecular weight of 521.60 g/mol. Its IUPAC name is (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 39695487
• Molecular Formula: C29H23N5O3S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.15
• IUPAC Name: (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3cn[nH]c3-c3ccccc3)c2=O)=N1
• InChI: InChI=1S/C29H23N5O3S/c1-17-13-14-22(37-17)26-24(27(35)32-21-11-7-4-8-12-21)18(2)31-29-34(26)28(36)23(38-29)15-20-16-30-33-25(20)19-9-5-3-6-10-19/h3-16,26H,1-2H3,(H,30,33)(H,32,35)/b23-15+/t26-/m1/s1
• InChIKey: NXEXRPHYGSIFQK-RJFKIUDMSA-N
• XLogP: 4.17
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 39695487) is (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3cn[nH]c3-c3ccccc3)c2=O)=N1.

What is the InChIKey of (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NXEXRPHYGSIFQK-RJFKIUDMSA-N. The full InChI is InChI=1S/C29H23N5O3S/c1-17-13-14-22(37-17)26-24(27(35)32-21-11-7-4-8-12-21)18(2)31-29-34(26)28(36)23(38-29)15-20-16-30-33-25(20)19-9-5-3-6-10-19/h3-16,26H,1-2H3,(H,30,33)(H,32,35)/b23-15+/t26-/m1/s1.

What are the key properties of (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 39695487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).