ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124539583) has the molecular formula C30H34BrN3O3S and a molecular weight of 596.59 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124539583
Molecular Formula	C30H34BrN3O3S
Molecular Weight	596.59 g/mol
Exact Mass	595.15
IUPAC Name	ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(N(C)C)c(Br)c3)c2=O)=N1
InChI	InChI=1S/C30H34BrN3O3S/c1-7-9-23-26(29(36)37-8-2)27(21-13-11-20(12-14-21)18(3)4)34-28(35)25(38-30(34)32-23)17-19-10-15-24(33(5)6)22(31)16-19/h10-18,27H,7-9H2,1-6H3/b25-17-/t27-/m1/s1
InChIKey	HOKDBLWFXBQQLR-DBXPASCUSA-N
XLogP	5.53
TPSA	63.90 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124539583) is ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(N(C)C)c(Br)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HOKDBLWFXBQQLR-DBXPASCUSA-N. The full InChI is InChI=1S/C30H34BrN3O3S/c1-7-9-23-26(29(36)37-8-2)27(21-13-11-20(12-14-21)18(3)4)34-28(35)25(38-30(34)32-23)17-19-10-15-24(33(5)6)22(31)16-19/h10-18,27H,7-9H2,1-6H3/b25-17-/t27-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124539583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).