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

C36H29N3O3S3 — CID 126167918

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

ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126167918) has the molecular formula C36H29N3O3S3 and a molecular weight of 647.85 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126167918
• Molecular Formula: C36H29N3O3S3
• Molecular Weight: 647.85 g/mol
• Exact Mass: 647.14
• IUPAC Name: ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-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(SC)cc1
• InChI: InChI=1S/C36H29N3O3S3/c1-4-42-35(41)31-32(23-10-6-5-7-11-23)37-36-39(33(31)24-15-17-25(43-3)18-16-24)34(40)30(45-36)21-22-14-19-27-29(20-22)44-28-13-9-8-12-26(28)38(27)2/h5-21,33H,4H2,1-3H3/b30-21+/t33-/m0/s1
• InChIKey: NVVSMZAYNYLZTC-GOQPZEPVSA-N
• XLogP: 6.89
• TPSA: 63.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.85
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126167918) is ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-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(SC)cc1.

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

The InChIKey is NVVSMZAYNYLZTC-GOQPZEPVSA-N. The full InChI is InChI=1S/C36H29N3O3S3/c1-4-42-35(41)31-32(23-10-6-5-7-11-23)37-36-39(33(31)24-15-17-25(43-3)18-16-24)34(40)30(45-36)21-22-14-19-27-29(20-22)44-28-13-9-8-12-26(28)38(27)2/h5-21,33H,4H2,1-3H3/b30-21+/t33-/m0/s1.

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

ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.85 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126167918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).