(2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C29H29N3O5S — CID 98218761

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

(2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 98218761) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is (2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 98218761
• Molecular Formula: C29H29N3O5S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.18
• IUPAC Name: (2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CCC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C29H29N3O5S/c1-7-21(33)25-16(2)30-29-32(26(25)17-12-22(35-4)27(37-6)23(13-17)36-5)28(34)24(38-29)14-18-15-31(3)20-11-9-8-10-19(18)20/h8-15,26H,7H2,1-6H3/b24-14-/t26-/m0/s1
• InChIKey: JHZLRCPROGKWSN-QARYAGPDSA-N
• XLogP: 3.73
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 98218761) is (2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

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

The canonical SMILES for (2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is JHZLRCPROGKWSN-QARYAGPDSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-7-21(33)25-16(2)30-29-32(26(25)17-12-22(35-4)27(37-6)23(13-17)36-5)28(34)24(38-29)14-18-15-31(3)20-11-9-8-10-19(18)20/h8-15,26H,7H2,1-6H3/b24-14-/t26-/m0/s1.

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

(2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 531.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 98218761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).