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

C33H25F2N3O4S2 — CID 40737655

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

(2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 40737655) has the molecular formula C33H25F2N3O4S2 and a molecular weight of 629.71 g/mol. Its IUPAC name is (2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 40737655
• Molecular Formula: C33H25F2N3O4S2
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.13
• IUPAC Name: (2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1COc1ccc(F)cc1F
• InChI: InChI=1S/C33H25F2N3O4S2/c1-19-29(31(39)37-23-7-4-3-5-8-23)30(27-9-6-14-43-27)38-32(40)28(44-33(38)36-19)16-20-10-12-25(41-2)21(15-20)18-42-26-13-11-22(34)17-24(26)35/h3-17,30H,18H2,1-2H3,(H,37,39)/b28-16+/t30-/m0/s1
• InChIKey: FGYOLBHDWMHSQE-KAEGSSFASA-N
• XLogP: 5.80
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 40737655) is (2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1COc1ccc(F)cc1F.

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

The InChIKey is FGYOLBHDWMHSQE-KAEGSSFASA-N. The full InChI is InChI=1S/C33H25F2N3O4S2/c1-19-29(31(39)37-23-7-4-3-5-8-23)30(27-9-6-14-43-27)38-32(40)28(44-33(38)36-19)16-20-10-12-25(41-2)21(15-20)18-42-26-13-11-22(34)17-24(26)35/h3-17,30H,18H2,1-2H3,(H,37,39)/b28-16+/t30-/m0/s1.

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

(2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 629.71 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 40737655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).