ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H21ClN2O3S — CID 41029205

About ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 41029205) has the molecular formula C28H21ClN2O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 41029205
• Molecular Formula: C28H21ClN2O3S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.10
• IUPAC Name: ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C28H21ClN2O3S/c1-2-34-27(33)23-24(18-11-5-3-6-12-18)30-28-31(25(23)19-13-7-4-8-14-19)26(32)22(35-28)17-20-15-9-10-16-21(20)29/h3-17,25H,2H2,1H3/b22-17-/t25-/m1/s1
• InChIKey: YSUHOSNGGCJACV-YPKVGQCMSA-N
• XLogP: 4.59
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 41029205) is ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YSUHOSNGGCJACV-YPKVGQCMSA-N. The full InChI is InChI=1S/C28H21ClN2O3S/c1-2-34-27(33)23-24(18-11-5-3-6-12-18)30-28-31(25(23)19-13-7-4-8-14-19)26(32)22(35-28)17-20-15-9-10-16-21(20)29/h3-17,25H,2H2,1H3/b22-17-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 501.01 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 41029205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).