ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H31N3O4S2 — CID 126147840

About ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126147840) has the molecular formula C37H31N3O4S2 and a molecular weight of 645.81 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126147840
• Molecular Formula: C37H31N3O4S2
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.18
• IUPAC Name: ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C37H31N3O4S2/c1-4-43-26-18-16-25(17-19-26)34-32(36(42)44-5-2)33(24-11-7-6-8-12-24)38-37-40(34)35(41)31(46-37)22-23-15-20-28-30(21-23)45-29-14-10-9-13-27(29)39(28)3/h6-22,34H,4-5H2,1-3H3/b31-22-/t34-/m1/s1
• InChIKey: ACYFVCGAUWVLRI-WAHKBFHJSA-N
• XLogP: 6.57
• TPSA: 73.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126147840) is ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

What is the InChIKey of ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ACYFVCGAUWVLRI-WAHKBFHJSA-N. The full InChI is InChI=1S/C37H31N3O4S2/c1-4-43-26-18-16-25(17-19-26)34-32(36(42)44-5-2)33(24-11-7-6-8-12-24)38-37-40(34)35(41)31(46-37)22-23-15-20-28-30(21-23)45-29-14-10-9-13-27(29)39(28)3/h6-22,34H,4-5H2,1-3H3/b31-22-/t34-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 645.81 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-ethoxyphenyl)-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126147840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).