4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate

C26H23N2O7S- — CID 2254582

About 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate

4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate (PubChem CID 2254582) has the molecular formula C26H23N2O7S- and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
• PubChem CID: 2254582
• Molecular Formula: C26H23N2O7S-
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.12
• IUPAC Name: 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C26H24N2O7S/c1-5-35-25(32)21-14(2)27-26-28(22(21)17-10-11-18(33-3)19(13-17)34-4)23(29)20(36-26)12-15-6-8-16(9-7-15)24(30)31/h6-13,22H,5H2,1-4H3,(H,30,31)/p-1/b20-12-/t22-/m1/s1
• InChIKey: LNWMZPBRIYMIMA-ZRELAVNMSA-M
• XLogP: 1.18
• TPSA: 119.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate?

The IUPAC name of 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate (CID 2254582) is 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate.

What is the SMILES notation for 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate?

The canonical SMILES for 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate?

The InChIKey is LNWMZPBRIYMIMA-ZRELAVNMSA-M. The full InChI is InChI=1S/C26H24N2O7S/c1-5-35-25(32)21-14(2)27-26-28(22(21)17-10-11-18(33-3)19(13-17)34-4)23(29)20(36-26)12-15-6-8-16(9-7-15)24(30)31/h6-13,22H,5H2,1-4H3,(H,30,31)/p-1/b20-12-/t22-/m1/s1.

What are the key properties of 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate?

4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate has a molecular weight of 507.54 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate is sourced from PubChem (CID 2254582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).