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

C28H27N5O3S2 — CID 98094040

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

(2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98094040) has the molecular formula C28H27N5O3S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is (2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98094040
• Molecular Formula: C28H27N5O3S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.16
• IUPAC Name: (2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1
• InChI: InChI=1S/C28H27N5O3S2/c1-18-24(26(34)30-19-7-4-3-5-8-19)25(21-9-6-16-37-21)33-27(35)22(38-28(33)29-18)17-20-10-11-23(36-20)32-14-12-31(2)13-15-32/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,34)/b22-17+/t25-/m1/s1
• InChIKey: GTZRNRGODSMGES-CUPKDKKMSA-N
• XLogP: 3.28
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98094040) is (2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1.

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

The InChIKey is GTZRNRGODSMGES-CUPKDKKMSA-N. The full InChI is InChI=1S/C28H27N5O3S2/c1-18-24(26(34)30-19-7-4-3-5-8-19)25(21-9-6-16-37-21)33-27(35)22(38-28(33)29-18)17-20-10-11-23(36-20)32-14-12-31(2)13-15-32/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,34)/b22-17+/t25-/m1/s1.

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

(2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-7-methyl-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98094040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).