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

C25H21N2O6S- — CID 2248659

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

4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate (PubChem CID 2248659) has the molecular formula C25H21N2O6S- and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
• PubChem CID: 2248659
• Molecular Formula: C25H21N2O6S-
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.11
• IUPAC Name: 4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-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)cc1
• InChI: InChI=1S/C25H22N2O6S/c1-4-33-24(31)20-14(2)26-25-27(21(20)16-9-11-18(32-3)12-10-16)22(28)19(34-25)13-15-5-7-17(8-6-15)23(29)30/h5-13,21H,4H2,1-3H3,(H,29,30)/p-1/b19-13-/t21-/m0/s1
• InChIKey: NXHGESSSLYCVPW-FNGUVFISSA-M
• XLogP: 1.17
• TPSA: 110.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate (CID 2248659) is 4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate.

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

The canonical SMILES for 4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-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)cc1.

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

The InChIKey is NXHGESSSLYCVPW-FNGUVFISSA-M. The full InChI is InChI=1S/C25H22N2O6S/c1-4-33-24(31)20-14(2)26-25-27(21(20)16-9-11-18(32-3)12-10-16)22(28)19(34-25)13-15-5-7-17(8-6-15)23(29)30/h5-13,21H,4H2,1-3H3,(H,29,30)/p-1/b19-13-/t21-/m0/s1.

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

4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate has a molecular weight of 477.52 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate is sourced from PubChem (CID 2248659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).