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

C33H32N2O7S — CID 4629092

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

propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4629092) has the molecular formula C33H32N2O7S and a molecular weight of 600.69 g/mol. Its IUPAC name is propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4629092
• Molecular Formula: C33H32N2O7S
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.19
• IUPAC Name: propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C=c2sc3n(c2=O)C(c2ccc(OCc4ccccc4)c(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O
• InChI: InChI=1S/C33H32N2O7S/c1-19(2)42-32(38)29-20(3)34-33-35(31(37)28(43-33)16-22-11-13-24(36)26(15-22)39-4)30(29)23-12-14-25(27(17-23)40-5)41-18-21-9-7-6-8-10-21/h6-17,19,30,36H,18H2,1-5H3
• InChIKey: DYHXUWWNCGEYRY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4629092) is propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C=c2sc3n(c2=O)C(c2ccc(OCc4ccccc4)c(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O.

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

The InChIKey is DYHXUWWNCGEYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O7S/c1-19(2)42-32(38)29-20(3)34-33-35(31(37)28(43-33)16-22-11-13-24(36)26(15-22)39-4)30(29)23-12-14-25(27(17-23)40-5)41-18-21-9-7-6-8-10-21/h6-17,19,30,36H,18H2,1-5H3.

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

propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 600.69 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4629092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).