(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C36H39N3O6S — CID 126112554

About (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126112554) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126112554
• Molecular Formula: C36H39N3O6S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.26
• IUPAC Name: (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C36H39N3O6S/c1-8-38(9-2)35(41)32-23(4)37-36-39(33(32)27-20-26(42-5)15-17-28(27)43-6)34(40)31(46-36)19-25-14-16-29(30(18-25)44-7)45-21-24-12-10-22(3)11-13-24/h10-20,33H,8-9,21H2,1-7H3/b31-19+/t33-/m0/s1
• InChIKey: MZEWKUCTWZXXNF-ZPMAPHDVSA-N
• XLogP: 5.02
• TPSA: 91.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126112554) is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is MZEWKUCTWZXXNF-ZPMAPHDVSA-N. The full InChI is InChI=1S/C36H39N3O6S/c1-8-38(9-2)35(41)32-23(4)37-36-39(33(32)27-20-26(42-5)15-17-28(27)43-6)34(40)31(46-36)19-25-14-16-29(30(18-25)44-7)45-21-24-12-10-22(3)11-13-24/h10-20,33H,8-9,21H2,1-7H3/b31-19+/t33-/m0/s1.

What are the key properties of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 641.79 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126112554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).