(2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C29H27N3O3S — CID 6052884

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

(2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 6052884) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is (2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 6052884
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: (2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: COc1ccc2ccccc2c1C1C(C(C)=O)=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n21
• InChI: InChI=1S/C29H27N3O3S/c1-17-25(18(2)33)27(26-22-9-7-6-8-20(22)12-15-23(26)35-5)32-28(34)24(36-29(32)30-17)16-19-10-13-21(14-11-19)31(3)4/h6-16,27H,1-5H3/b24-16-
• InChIKey: JYQRTNWDSYMKLC-JLPGSUDCSA-N
• XLogP: 4.05
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 6052884) is (2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

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

The canonical SMILES for (2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc2ccccc2c1C1C(C(C)=O)=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n21.

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

The InChIKey is JYQRTNWDSYMKLC-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-17-25(18(2)33)27(26-22-9-7-6-8-20(22)12-15-23(26)35-5)32-28(34)24(36-29(32)30-17)16-19-10-13-21(14-11-19)31(3)4/h6-16,27H,1-5H3/b24-16-.

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

(2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 497.62 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 6052884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).