(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one

C14H8BrNO2S — CID 166225100

IUPAC(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cncs1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H8BrNO2S/c15-10-1-4-13-9(5-10)6-14(18-13)12(17)3-2-11-7-16-8-19-11/h1-8H/b3-2+
InChIKeyRSMZCLFFFVZQCJ-NSCUHMNNSA-N
MW334.19 g/mol
LogP4.55
Rot. Bonds3

About (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one

(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 166225100) has the molecular formula C14H8BrNO2S and a molecular weight of 334.19 g/mol. Its IUPAC name is (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID166225100
Molecular FormulaC14H8BrNO2S
Molecular Weight334.19 g/mol
Exact Mass332.95
IUPAC Name(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cncs1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H8BrNO2S/c15-10-1-4-13-9(5-10)6-14(18-13)12(17)3-2-11-7-16-8-19-11/h1-8H/b3-2+
InChIKeyRSMZCLFFFVZQCJ-NSCUHMNNSA-N
XLogP4.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 166213903
5-bromo-N-(1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 19225426
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7945917
(E)-1-(5-chloro-1-benzofuran-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 27105737
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
(5-bromo-1-benzofuran-2-yl)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]methanone
CID 23824758
1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321355
1-(5-bromo-1-benzofuran-2-yl)-2,2,2-trifluoroethanone
CID 71301977
5-bromo-N-(2,5-dimethylpyrrol-1-yl)-1-benzofuran-2-carboxamide
CID 43822479
5-bromo-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 19225419
(E)-1-(3-phenylphenyl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 167905585
6-bromo-3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 100614180

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one (CID 166225100) is (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one is O=C(/C=C/c1cncs1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is RSMZCLFFFVZQCJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H8BrNO2S/c15-10-1-4-13-9(5-10)6-14(18-13)12(17)3-2-11-7-16-8-19-11/h1-8H/b3-2+.
What are the key properties of (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 334.19 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 166225100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).