(2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C30H22ClN3O3S2 — CID 40737734

About (2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 40737734) has the molecular formula C30H22ClN3O3S2 and a molecular weight of 572.11 g/mol. Its IUPAC name is (2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 40737734
• Molecular Formula: C30H22ClN3O3S2
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.08
• IUPAC Name: (2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c2=O)=N1
• InChI: InChI=1S/C30H22ClN3O3S2/c1-17-7-3-4-10-22(17)33-28(35)26-18(2)32-30-34(27(26)24-11-6-14-38-24)29(36)25(39-30)16-21-12-13-23(37-21)19-8-5-9-20(31)15-19/h3-16,27H,1-2H3,(H,33,35)/b25-16+/t27-/m0/s1
• InChIKey: QORCHXFFDOOAHH-QPJBPQEWSA-N
• XLogP: 6.16
• TPSA: 76.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 40737734) is (2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c2=O)=N1.

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

The InChIKey is QORCHXFFDOOAHH-QPJBPQEWSA-N. The full InChI is InChI=1S/C30H22ClN3O3S2/c1-17-7-3-4-10-22(17)33-28(35)26-18(2)32-30-34(27(26)24-11-6-14-38-24)29(36)25(39-30)16-21-12-13-23(37-21)19-8-5-9-20(31)15-19/h3-16,27H,1-2H3,(H,33,35)/b25-16+/t27-/m0/s1.

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

(2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 572.11 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 40737734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).