ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H21ClN2O3S — CID 178068380

About ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 178068380) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 178068380
• Molecular Formula: C23H21ClN2O3S
• Molecular Weight: 440.95 g/mol
• Exact Mass: 440.10
• IUPAC Name: ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2S/C(=C/c3ccc(Cl)cc3)C(O)N2C1c1ccccc1
• InChI: InChI=1S/C23H21ClN2O3S/c1-3-29-22(28)19-14(2)25-23-26(20(19)16-7-5-4-6-8-16)21(27)18(30-23)13-15-9-11-17(24)12-10-15/h4-13,20-21,27H,3H2,1-2H3/b18-13+
• InChIKey: NKKTVXRYRDRLPN-QGOAFFKASA-N
• XLogP: 5.00
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.95
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 178068380) is ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2S/C(=C/c3ccc(Cl)cc3)C(O)N2C1c1ccccc1.

What is the InChIKey of ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NKKTVXRYRDRLPN-QGOAFFKASA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-3-29-22(28)19-14(2)25-23-26(20(19)16-7-5-4-6-8-16)21(27)18(30-23)13-15-9-11-17(24)12-10-15/h4-13,20-21,27H,3H2,1-2H3/b18-13+.

What are the key properties of ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 440.95 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).