methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29N3O4S — CID 126163112

About methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126163112) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126163112
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3cn(C(C)C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1
• InChI: InChI=1S/C29H29N3O4S/c1-16(2)31-15-20(21-9-7-8-10-22(21)31)14-24-27(33)32-26(19-12-11-17(3)23(13-19)35-5)25(28(34)36-6)18(4)30-29(32)37-24/h7-16,26H,1-6H3/b24-14+/t26-/m1/s1
• InChIKey: HDJKLLBDTOKAEL-JAYSWQADSA-N
• XLogP: 4.26
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126163112) is methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cn(C(C)C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1.

What is the InChIKey of methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HDJKLLBDTOKAEL-JAYSWQADSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-16(2)31-15-20(21-9-7-8-10-22(21)31)14-24-27(33)32-26(19-12-11-17(3)23(13-19)35-5)25(28(34)36-6)18(4)30-29(32)37-24/h7-16,26H,1-6H3/b24-14+/t26-/m1/s1.

What are the key properties of methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126163112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).