(2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C39H31N3O4S — CID 126084499

About (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126084499) has the molecular formula C39H31N3O4S and a molecular weight of 637.76 g/mol. Its IUPAC name is (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126084499
• Molecular Formula: C39H31N3O4S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.20
• IUPAC Name: (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(OCc5ccccc5)ccc5ccccc45)c(=O)n32)cc1
• InChI: InChI=1S/C39H31N3O4S/c1-25-35(37(43)41-29-14-7-4-8-15-29)36(28-17-20-30(45-2)21-18-28)42-38(44)34(47-39(42)40-25)23-32-31-16-10-9-13-27(31)19-22-33(32)46-24-26-11-5-3-6-12-26/h3-23,36H,24H2,1-2H3,(H,41,43)/b34-23+/t36-/m1/s1
• InChIKey: HAQQRMDNDTVMQD-WSUZIBRASA-N
• XLogP: 6.61
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126084499) is (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(OCc5ccccc5)ccc5ccccc45)c(=O)n32)cc1.

What is the InChIKey of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is HAQQRMDNDTVMQD-WSUZIBRASA-N. The full InChI is InChI=1S/C39H31N3O4S/c1-25-35(37(43)41-29-14-7-4-8-15-29)36(28-17-20-30(45-2)21-18-28)42-38(44)34(47-39(42)40-25)23-32-31-16-10-9-13-27(31)19-22-33(32)46-24-26-11-5-3-6-12-26/h3-23,36H,24H2,1-2H3,(H,41,43)/b34-23+/t36-/m1/s1.

What are the key properties of (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 637.76 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126084499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).