ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137044517) has the molecular formula C29H23FN4O4S and a molecular weight of 542.59 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	137044517
Molecular Formula	C29H23FN4O4S
Molecular Weight	542.59 g/mol
Exact Mass	542.14
IUPAC Name	ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-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=N/c4ccccc4)ccc3O)c(=O)n2[C@H]1c1ccc(F)cc1
InChI	InChI=1S/C29H23FN4O4S/c1-3-38-28(37)25-17(2)31-29-34(26(25)18-9-11-20(30)12-10-18)27(36)24(39-29)16-19-15-22(13-14-23(19)35)33-32-21-7-5-4-6-8-21/h4-16,26,35H,3H2,1-2H3/b24-16-,33-32+/t26-/m0/s1
InChIKey	VDBJOAOQSNEZQS-GIWPWKNZSA-N
XLogP	5.06
TPSA	105.61 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137044517) is ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-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=N/c4ccccc4)ccc3O)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is VDBJOAOQSNEZQS-GIWPWKNZSA-N. The full InChI is InChI=1S/C29H23FN4O4S/c1-3-38-28(37)25-17(2)31-29-34(26(25)18-9-11-20(30)12-10-18)27(36)24(39-29)16-19-15-22(13-14-23(19)35)33-32-21-7-5-4-6-8-21/h4-16,26,35H,3H2,1-2H3/b24-16-,33-32+/t26-/m0/s1.

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

ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[(2-hydroxy-5-phenyldiazenylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137044517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).