ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H25N5O7S2 — CID 126106870

About ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126106870) has the molecular formula C29H25N5O7S2 and a molecular weight of 619.68 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126106870
• Molecular Formula: C29H25N5O7S2
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.12
• IUPAC Name: ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H25N5O7S2/c1-5-41-27(36)24-16(2)32-29-33(25(24)17-7-9-20(39-3)21(14-17)40-4)26(35)23(43-29)15-18-13-19(34(37)38)8-10-22(18)42-28-30-11-6-12-31-28/h6-15,25H,5H2,1-4H3/b23-15+/t25-/m1/s1
• InChIKey: UHOHNQHWVCGKLF-XSZPGNIMSA-N
• XLogP: 3.66
• TPSA: 148.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126106870) is ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UHOHNQHWVCGKLF-XSZPGNIMSA-N. The full InChI is InChI=1S/C29H25N5O7S2/c1-5-41-27(36)24-16(2)32-29-33(25(24)17-7-9-20(39-3)21(14-17)40-4)26(35)23(43-29)15-18-13-19(34(37)38)8-10-22(18)42-28-30-11-6-12-31-28/h6-15,25H,5H2,1-4H3/b23-15+/t25-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.68 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126106870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).