ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate

C21H16BrN3O2S — CID 3843587

IUPACethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC=C(C#N)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C21H16BrN3O2S/c1-2-27-21(26)17-8-3-4-9-18(17)24-12-15(11-23)20-25-19(13-28-20)14-6-5-7-16(22)10-14/h3-10,12-13,24H,2H2,1H3
InChIKeyBUDNWJQBSSBOJF-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.73
Rot. Bonds6

About ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate

ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate (PubChem CID 3843587) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
PubChem CID3843587
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC Nameethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC=C(C#N)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C21H16BrN3O2S/c1-2-27-21(26)17-8-3-4-9-18(17)24-12-15(11-23)20-25-19(13-28-20)14-6-5-7-16(22)10-14/h3-10,12-13,24H,2H2,1H3
InChIKeyBUDNWJQBSSBOJF-UHFFFAOYSA-N
XLogP5.73
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate
CID 1393138
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethylanilino)prop-2-enenitrile
CID 3800284
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
CID 3836115
2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 4257389
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
CID 4060506
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 27532541
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140
2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3606787
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 3769740
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate (CID 3843587) is ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate is CCOC(=O)c1ccccc1NC=C(C#N)c1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?
The InChIKey is BUDNWJQBSSBOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c1-2-27-21(26)17-8-3-4-9-18(17)24-12-15(11-23)20-25-19(13-28-20)14-6-5-7-16(22)10-14/h3-10,12-13,24H,2H2,1H3.
What are the key properties of ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?
ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate has a molecular weight of 454.35 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate is sourced from PubChem (CID 3843587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).