ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21216745) has the molecular formula C30H28BrN3O4S and a molecular weight of 606.54 g/mol. Its IUPAC name is ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	21216745
Molecular Formula	C30H28BrN3O4S
Molecular Weight	606.54 g/mol
Exact Mass	605.10
IUPAC Name	ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
InChI	InChI=1S/C30H28BrN3O4S/c1-6-14-33-18(4)21(20-10-8-9-11-23(20)33)16-25-28(35)34-27(19-12-13-24(37-5)22(31)15-19)26(29(36)38-7-2)17(3)32-30(34)39-25/h6,8-13,15-16,27H,1,7,14H2,2-5H3/b25-16+
InChIKey	YRYBRNOOGXAPLK-PCLIKHOPSA-N
XLogP	5.02
TPSA	74.82 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.54
LogP ≤ 5	5.02
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 (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21216745) is ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

What is the InChIKey of ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YRYBRNOOGXAPLK-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H28BrN3O4S/c1-6-14-33-18(4)21(20-10-8-9-11-23(20)33)16-25-28(35)34-27(19-12-13-24(37-5)22(31)15-19)26(29(36)38-7-2)17(3)32-30(34)39-25/h6,8-13,15-16,27H,1,7,14H2,2-5H3/b25-16+.

What are the key properties of ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 606.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21216745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).