ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H21N3O7S — CID 21212012

About ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21212012) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21212012
• Molecular Formula: C24H21N3O7S
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.11
• IUPAC Name: ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-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-])ccc3O)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C24H21N3O7S/c1-4-34-23(30)20-13(2)25-24-26(21(20)14-5-8-17(33-3)9-6-14)22(29)19(35-24)12-15-11-16(27(31)32)7-10-18(15)28/h5-12,21,28H,4H2,1-3H3/b19-12+
• InChIKey: IFIHJFIFXHOXAH-XDHOZWIPSA-N
• XLogP: 2.42
• TPSA: 133.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21212012) is ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-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-])ccc3O)c(=O)n2C1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IFIHJFIFXHOXAH-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-4-34-23(30)20-13(2)25-24-26(21(20)14-5-8-17(33-3)9-6-14)22(29)19(35-24)12-15-11-16(27(31)32)7-10-18(15)28/h5-12,21,28H,4H2,1-3H3/b19-12+.

What are the key properties of ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21212012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).