ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H29ClN4O3S2 — CID 126065609

About ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126065609) has the molecular formula C35H29ClN4O3S2 and a molecular weight of 653.23 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126065609
• Molecular Formula: C35H29ClN4O3S2
• Molecular Weight: 653.23 g/mol
• Exact Mass: 652.14
• IUPAC Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C35H29ClN4O3S2/c1-6-43-34(42)29-30(23-10-8-7-9-11-23)38-35-40(31(29)24-12-14-26(36)15-13-24)32(41)28(45-35)17-25-16-19(2)39(21(25)4)33-27(18-37)20(3)22(5)44-33/h7-17,31H,6H2,1-5H3/b28-17+/t31-/m0/s1
• InChIKey: VKZWCFBQCMIWBU-SPLCHINYSA-N
• XLogP: 6.55
• TPSA: 89.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.23
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126065609) is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VKZWCFBQCMIWBU-SPLCHINYSA-N. The full InChI is InChI=1S/C35H29ClN4O3S2/c1-6-43-34(42)29-30(23-10-8-7-9-11-23)38-35-40(31(29)24-12-14-26(36)15-13-24)32(41)28(45-35)17-25-16-19(2)39(21(25)4)33-27(18-37)20(3)22(5)44-33/h7-17,31H,6H2,1-5H3/b28-17+/t31-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 653.23 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126065609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).