[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C18H13BrN2O3S2 — CID 2390295

IUPAC[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H13BrN2O3S2/c19-13-4-1-3-12(9-13)15-11-26-18(20-15)21-16(22)10-24-17(23)7-6-14-5-2-8-25-14/h1-9,11H,10H2,(H,20,21,22)/b7-6+
InChIKeyAPYVCRHKBYDYGZ-VOTSOKGWSA-N
MW449.35 g/mol
LogP4.83
Rot. Bonds6

About [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2390295) has the molecular formula C18H13BrN2O3S2 and a molecular weight of 449.35 g/mol. Its IUPAC name is [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2390295
Molecular FormulaC18H13BrN2O3S2
Molecular Weight449.35 g/mol
Exact Mass447.96
IUPAC Name[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H13BrN2O3S2/c19-13-4-1-3-12(9-13)15-11-26-18(20-15)21-16(22)10-24-17(23)7-6-14-5-2-8-25-14/h1-9,11H,10H2,(H,20,21,22)/b7-6+
InChIKeyAPYVCRHKBYDYGZ-VOTSOKGWSA-N
XLogP4.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2390295) is [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)Nc1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is APYVCRHKBYDYGZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H13BrN2O3S2/c19-13-4-1-3-12(9-13)15-11-26-18(20-15)21-16(22)10-24-17(23)7-6-14-5-2-8-25-14/h1-9,11H,10H2,(H,20,21,22)/b7-6+.
What are the key properties of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 449.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2390295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).