ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5341682) has the molecular formula C28H27Br2N3O4S and a molecular weight of 661.42 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	5341682
Molecular Formula	C28H27Br2N3O4S
Molecular Weight	661.42 g/mol
Exact Mass	659.01
IUPAC Name	ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)C(c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br
InChI	InChI=1S/C28H27Br2N3O4S/c1-6-12-37-25-20(29)13-17(14-21(25)30)15-22-26(34)33-24(18-8-10-19(11-9-18)32(4)5)23(27(35)36-7-2)16(3)31-28(33)38-22/h6,8-11,13-15,24H,1,7,12H2,2-5H3/b22-15-
InChIKey	SMTOCHHDXSODHC-JCMHNJIXSA-N
XLogP	4.95
TPSA	73.13 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.42
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5341682) is ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)C(c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br.

What is the InChIKey of ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SMTOCHHDXSODHC-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H27Br2N3O4S/c1-6-12-37-25-20(29)13-17(14-21(25)30)15-22-26(34)33-24(18-8-10-19(11-9-18)32(4)5)23(27(35)36-7-2)16(3)31-28(33)38-22/h6,8-11,13-15,24H,1,7,12H2,2-5H3/b22-15-.

What are the key properties of ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 661.42 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5341682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).