(2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C30H27N3O5S — CID 1026738

About (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 1026738) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 1026738
• Molecular Formula: C30H27N3O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.17
• IUPAC Name: (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1O
• InChI: InChI=1S/C30H27N3O5S/c1-4-38-24-15-19(13-14-23(24)34)16-25-29(36)33-27(20-9-8-12-22(17-20)37-3)26(18(2)31-30(33)39-25)28(35)32-21-10-6-5-7-11-21/h5-17,27,34H,4H2,1-3H3,(H,32,35)/b25-16-/t27-/m0/s1
• InChIKey: NLDCBXFOTOHRGE-BIWBSIMWSA-N
• XLogP: 3.99
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 1026738) is (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1O.

What is the InChIKey of (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NLDCBXFOTOHRGE-BIWBSIMWSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-4-38-24-15-19(13-14-23(24)34)16-25-29(36)33-27(20-9-8-12-22(17-20)37-3)26(18(2)31-30(33)39-25)28(35)32-21-10-6-5-7-11-21/h5-17,27,34H,4H2,1-3H3,(H,32,35)/b25-16-/t27-/m0/s1.

What are the key properties of (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1026738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).