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

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

ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2289949) has the molecular formula C24H20BrN3O7S and a molecular weight of 574.41 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	2289949
Molecular Formula	C24H20BrN3O7S
Molecular Weight	574.41 g/mol
Exact Mass	573.02
IUPAC Name	ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-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(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChI	InChI=1S/C24H20BrN3O7S/c1-4-35-23(31)19-12(2)26-24-27(20(19)13-5-7-16(34-3)8-6-13)22(30)18(36-24)10-14-9-15(25)11-17(21(14)29)28(32)33/h5-11,20,29H,4H2,1-3H3/b18-10-/t20-/m1/s1
InChIKey	IPLAQNJUKIRQOQ-JZVSFUAJSA-N
XLogP	3.18
TPSA	133.26 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.41
LogP ≤ 5	3.18
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2289949) is ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-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 (2Z,5R)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-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(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is IPLAQNJUKIRQOQ-JZVSFUAJSA-N. The full InChI is InChI=1S/C24H20BrN3O7S/c1-4-35-23(31)19-12(2)26-24-27(20(19)13-5-7-16(34-3)8-6-13)22(30)18(36-24)10-14-9-15(25)11-17(21(14)29)28(32)33/h5-11,20,29H,4H2,1-3H3/b18-10-/t20-/m1/s1.

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

ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 574.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2289949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).