2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

C14H12BrNO3S — CID 55994861

IUPAC2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nccs1)OCCOc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c15-11-1-3-12(4-2-11)18-8-9-19-14(17)6-5-13-16-7-10-20-13/h1-7,10H,8-9H2/b6-5+
InChIKeyYSJKBUSCNUOOFE-AATRIKPKSA-N
MW354.23 g/mol
LogP3.54
Rot. Bonds6

About 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 55994861) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
PubChem CID55994861
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nccs1)OCCOc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c15-11-1-3-12(4-2-11)18-8-9-19-14(17)6-5-13-16-7-10-20-13/h1-7,10H,8-9H2/b6-5+
InChIKeyYSJKBUSCNUOOFE-AATRIKPKSA-N
XLogP3.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate
CID 55314879
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
CID 171379273
(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55995508
4-(4-bromophenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 2679212
2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5165214
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 75405446
2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3882303
2-phenoxyethyl 3-(4-methylphenyl)prop-2-enoate
CID 4980924

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (CID 55994861) is 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nccs1)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is YSJKBUSCNUOOFE-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-11-1-3-12(4-2-11)18-8-9-19-14(17)6-5-13-16-7-10-20-13/h1-7,10H,8-9H2/b6-5+.
What are the key properties of 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 354.23 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 55994861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).