ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29ClN4O4S — CID 126148495

About ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126148495) has the molecular formula C33H29ClN4O4S and a molecular weight of 613.14 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126148495
• Molecular Formula: C33H29ClN4O4S
• Molecular Weight: 613.14 g/mol
• Exact Mass: 612.16
• IUPAC Name: ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C33H29ClN4O4S/c1-5-41-32(40)29-20(2)36-33-38(30(29)23-10-13-26(14-11-23)37(3)4)31(39)28(43-33)17-24-16-25(34)12-15-27(24)42-19-22-8-6-21(18-35)7-9-22/h6-17,30H,5,19H2,1-4H3/b28-17+/t30-/m0/s1
• InChIKey: CEAQVEYAKHIYNF-UAMLYEQYSA-N
• XLogP: 4.97
• TPSA: 96.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.14
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126148495) is ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is CEAQVEYAKHIYNF-UAMLYEQYSA-N. The full InChI is InChI=1S/C33H29ClN4O4S/c1-5-41-32(40)29-20(2)36-33-38(30(29)23-10-13-26(14-11-23)37(3)4)31(39)28(43-33)17-24-16-25(34)12-15-27(24)42-19-22-8-6-21(18-35)7-9-22/h6-17,30H,5,19H2,1-4H3/b28-17+/t30-/m0/s1.

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

ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 613.14 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126148495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).