ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H29Cl2N3O4S — CID 5123514

About ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5123514) has the molecular formula C34H29Cl2N3O4S and a molecular weight of 646.60 g/mol. Its IUPAC name is ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5123514
• Molecular Formula: C34H29Cl2N3O4S
• Molecular Weight: 646.60 g/mol
• Exact Mass: 645.13
• IUPAC Name: ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C34H29Cl2N3O4S/c1-5-42-33(41)29-20(4)38-34-39(30(29)23-12-10-22(11-13-23)19(2)3)32(40)28(44-34)16-21-14-26(35)31(27(36)15-21)43-18-25-9-7-6-8-24(25)17-37/h6-16,19,30H,5,18H2,1-4H3
• InChIKey: HQCOPNNCNJLXAW-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 93.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5123514) is ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HQCOPNNCNJLXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N3O4S/c1-5-42-33(41)29-20(4)38-34-39(30(29)23-12-10-22(11-13-23)19(2)3)32(40)28(44-34)16-21-14-26(35)31(27(36)15-21)43-18-25-9-7-6-8-24(25)17-37/h6-16,19,30H,5,18H2,1-4H3.

What are the key properties of ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 646.60 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5123514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).