propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33ClN2O5S — CID 126028452

About propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028452) has the molecular formula C30H33ClN2O5S and a molecular weight of 569.12 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126028452
• Molecular Formula: C30H33ClN2O5S
• Molecular Weight: 569.12 g/mol
• Exact Mass: 568.18
• IUPAC Name: propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C)c(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1C(C)C
• InChI: InChI=1S/C30H33ClN2O5S/c1-15(2)21-12-19(17(5)11-24(21)37-8)13-25-28(34)33-27(22-14-20(31)9-10-23(22)36-7)26(29(35)38-16(3)4)18(6)32-30(33)39-25/h9-16,27H,1-8H3/b25-13-/t27-/m1/s1
• InChIKey: CRQYQNQOZOHYLG-GRXWAMFVSA-N
• XLogP: 5.29
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.12
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028452) is propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C)c(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1C(C)C.

What is the InChIKey of propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CRQYQNQOZOHYLG-GRXWAMFVSA-N. The full InChI is InChI=1S/C30H33ClN2O5S/c1-15(2)21-12-19(17(5)11-24(21)37-8)13-25-28(34)33-27(22-14-20(31)9-10-23(22)36-7)26(29(35)38-16(3)4)18(6)32-30(33)39-25/h9-16,27H,1-8H3/b25-13-/t27-/m1/s1.

What are the key properties of propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 569.12 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).