ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H30Cl2N2O5S — CID 126048256

About ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048256) has the molecular formula C33H30Cl2N2O5S and a molecular weight of 637.59 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048256
• Molecular Formula: C33H30Cl2N2O5S
• Molecular Weight: 637.59 g/mol
• Exact Mass: 636.13
• IUPAC Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3OCc3ccccc3Cl)c2=O)=N1
• InChI: InChI=1S/C33H30Cl2N2O5S/c1-4-10-25-29(32(39)41-5-2)30(23-18-22(34)15-16-27(23)40-3)37-31(38)28(43-33(37)36-25)17-20-11-7-9-14-26(20)42-19-21-12-6-8-13-24(21)35/h6-9,11-18,30H,4-5,10,19H2,1-3H3/b28-17+/t30-/m0/s1
• InChIKey: VTXYRRZUFUCWQP-UAMLYEQYSA-N
• XLogP: 6.47
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.59
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048256) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3OCc3ccccc3Cl)c2=O)=N1.

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

The InChIKey is VTXYRRZUFUCWQP-UAMLYEQYSA-N. The full InChI is InChI=1S/C33H30Cl2N2O5S/c1-4-10-25-29(32(39)41-5-2)30(23-18-22(34)15-16-27(23)40-3)37-31(38)28(43-33(37)36-25)17-20-11-7-9-14-26(20)42-19-21-12-6-8-13-24(21)35/h6-9,11-18,30H,4-5,10,19H2,1-3H3/b28-17+/t30-/m0/s1.

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

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 637.59 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).