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

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

ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126187542) has the molecular formula C25H21Br2N3O5S and a molecular weight of 635.33 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126187542
Molecular Formula	C25H21Br2N3O5S
Molecular Weight	635.33 g/mol
Exact Mass	632.96
IUPAC Name	ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChI	InChI=1S/C25H21Br2N3O5S/c1-5-35-24(32)21-14(4)28-25-29(22(21)16-7-6-12(2)19(11-16)30(33)34)23(31)20(36-25)10-15-8-17(26)13(3)18(27)9-15/h6-11,22H,5H2,1-4H3/b20-10+/t22-/m1/s1
InChIKey	AOWCMFREOLUZGW-BJJGPXNVSA-N
XLogP	4.85
TPSA	103.80 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.33
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126187542) is ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is AOWCMFREOLUZGW-BJJGPXNVSA-N. The full InChI is InChI=1S/C25H21Br2N3O5S/c1-5-35-24(32)21-14(4)28-25-29(22(21)16-7-6-12(2)19(11-16)30(33)34)23(31)20(36-25)10-15-8-17(26)13(3)18(27)9-15/h6-11,22H,5H2,1-4H3/b20-10+/t22-/m1/s1.

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

ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 635.33 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126187542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).