(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C27H25N3O4S — CID 1349439

About (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 1349439) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 1349439
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)c(OC)c1
• InChI: InChI=1S/C27H25N3O4S/c1-14-20(18-8-6-7-9-21(18)28-14)13-23-26(32)30-25(19-11-10-17(33-4)12-22(19)34-5)24(16(3)31)15(2)29-27(30)35-23/h6-13,25,28H,1-5H3/b23-13-/t25-/m0/s1
• InChIKey: OMTGKYSZBIWQNQ-PLQXQRLBSA-N
• XLogP: 3.63
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 1349439) is (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)c(OC)c1.

What is the InChIKey of (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is OMTGKYSZBIWQNQ-PLQXQRLBSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-14-20(18-8-6-7-9-21(18)28-14)13-23-26(32)30-25(19-11-10-17(33-4)12-22(19)34-5)24(16(3)31)15(2)29-27(30)35-23/h6-13,25,28H,1-5H3/b23-13-/t25-/m0/s1.

What are the key properties of (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 487.58 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 1349439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).