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

C14H9BrN2OS — CID 166213903

IUPAC(E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cncs1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H9BrN2OS/c15-9-1-3-13-11(5-9)12(7-17-13)14(18)4-2-10-6-16-8-19-10/h1-8,17H/b4-2+
InChIKeyBHPVVEVHFYNUKM-DUXPYHPUSA-N
MW333.21 g/mol
LogP4.28
Rot. Bonds3

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

(E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 166213903) has the molecular formula C14H9BrN2OS and a molecular weight of 333.21 g/mol. Its IUPAC name is (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID166213903
Molecular FormulaC14H9BrN2OS
Molecular Weight333.21 g/mol
Exact Mass331.96
IUPAC Name(E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cncs1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H9BrN2OS/c15-9-1-3-13-11(5-9)12(7-17-13)14(18)4-2-10-6-16-8-19-10/h1-8,17H/b4-2+
InChIKeyBHPVVEVHFYNUKM-DUXPYHPUSA-N
XLogP4.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
CID 103522496
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 166225100
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 2834982
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
3-(1,3-thiazol-5-yl)prop-2-enoic acid
CID 67437915
(5-bromo-1H-indol-3-yl)-(3-bromothiophen-2-yl)methanone
CID 63798607
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
(5-bromo-1H-indol-3-yl)-(4-methylthiophen-3-yl)methanone
CID 79802966
(E)-1-(3-phenylphenyl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 167905585

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one (CID 166213903) is (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one is O=C(/C=C/c1cncs1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is BHPVVEVHFYNUKM-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H9BrN2OS/c15-9-1-3-13-11(5-9)12(7-17-13)14(18)4-2-10-6-16-8-19-10/h1-8,17H/b4-2+.
What are the key properties of (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 333.21 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 166213903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).