(5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C29H33N3O5S — CID 129444504

About (5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 129444504) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is (5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 129444504
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: (5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CCN(CC)c1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1
• InChI: InChI=1S/C29H33N3O5S/c1-8-31(9-2)20-11-10-19(23(15-20)36-6)14-25-28(34)32-27(22-13-12-21(35-5)16-24(22)37-7)26(18(4)33)17(3)30-29(32)38-25/h10-16,27H,8-9H2,1-7H3/t27-/m1/s1
• InChIKey: ULTGCQWKOSKWFU-HHHXNRCGSA-N
• XLogP: 3.70
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 129444504) is (5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

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

The canonical SMILES for (5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCN(CC)c1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1.

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

The InChIKey is ULTGCQWKOSKWFU-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-8-31(9-2)20-11-10-19(23(15-20)36-6)14-25-28(34)32-27(22-13-12-21(35-5)16-24(22)37-7)26(18(4)33)17(3)30-29(32)38-25/h10-16,27H,8-9H2,1-7H3/t27-/m1/s1.

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

(5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 535.67 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 129444504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).