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

C32H33N3O4S — CID 5290763

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

(2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 5290763) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is (2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 5290763
• Molecular Formula: C32H33N3O4S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.22
• IUPAC Name: (2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CCN(CC)c1ccc(/C=c2/sc3n(c2=O)C(c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(OC)c1
• InChI: InChI=1S/C32H33N3O4S/c1-7-34(8-2)23-15-13-22(26(18-23)39-6)17-27-31(37)35-30(28(20(4)36)19(3)33-32(35)40-27)29-24-12-10-9-11-21(24)14-16-25(29)38-5/h9-18,30H,7-8H2,1-6H3/b27-17+
• InChIKey: QHQARHJIBIHAKE-WPWMEQJKSA-N
• XLogP: 4.84
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 5290763) is (2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

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

The canonical SMILES for (2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCN(CC)c1ccc(/C=c2/sc3n(c2=O)C(c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(OC)c1.

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

The InChIKey is QHQARHJIBIHAKE-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-7-34(8-2)23-15-13-22(26(18-23)39-6)17-27-31(37)35-30(28(20(4)36)19(3)33-32(35)40-27)29-24-12-10-9-11-21(24)14-16-25(29)38-5/h9-18,30H,7-8H2,1-6H3/b27-17+.

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

(2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 555.70 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 5290763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).