ethyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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

ethyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4258705) has the molecular formula C26H24ClN3O7S and a molecular weight of 558.01 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	4258705
Molecular Formula	C26H24ClN3O7S
Molecular Weight	558.01 g/mol
Exact Mass	557.10
IUPAC Name	ethyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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=c2sc(=Cc3cc(Cl)c(O)c(OCC)c3)c(=O)n2C1c1ccc(C)c([N+](=O)[O-])c1
InChI	InChI=1S/C26H24ClN3O7S/c1-5-36-19-10-15(9-17(27)23(19)31)11-20-24(32)29-22(16-8-7-13(3)18(12-16)30(34)35)21(25(33)37-6-2)14(4)28-26(29)38-20/h7-12,22,31H,5-6H2,1-4H3
InChIKey	KKKOFIHYIASATE-UHFFFAOYSA-N
XLogP	3.77
TPSA	133.26 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.01
LogP ≤ 5	3.77
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 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4258705) is ethyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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=c2sc(=Cc3cc(Cl)c(O)c(OCC)c3)c(=O)n2C1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is KKKOFIHYIASATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O7S/c1-5-36-19-10-15(9-17(27)23(19)31)11-20-24(32)29-22(16-8-7-13(3)18(12-16)30(34)35)21(25(33)37-6-2)14(4)28-26(29)38-20/h7-12,22,31H,5-6H2,1-4H3.

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

ethyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 558.01 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 4258705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).