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

C33H29N5O3S — CID 126083877

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

(2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126083877) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126083877
• Molecular Formula: C33H29N5O3S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.20
• IUPAC Name: (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(C)n(-c5cccnc5)c4C)c(=O)n32)cc1
• InChI: InChI=1S/C33H29N5O3S/c1-20-17-24(22(3)37(20)26-11-8-16-34-19-26)18-28-32(40)38-30(23-12-14-27(41-4)15-13-23)29(21(2)35-33(38)42-28)31(39)36-25-9-6-5-7-10-25/h5-19,30H,1-4H3,(H,36,39)/b28-18+/t30-/m1/s1
• InChIKey: FCIMNIKQQQCJCA-PYCBVSLESA-N
• XLogP: 4.69
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126083877) is (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(C)n(-c5cccnc5)c4C)c(=O)n32)cc1.

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

The InChIKey is FCIMNIKQQQCJCA-PYCBVSLESA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-20-17-24(22(3)37(20)26-11-8-16-34-19-26)18-28-32(40)38-30(23-12-14-27(41-4)15-13-23)29(21(2)35-33(38)42-28)31(39)36-25-9-6-5-7-10-25/h5-19,30H,1-4H3,(H,36,39)/b28-18+/t30-/m1/s1.

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

(2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126083877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).