ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate

C15H12BrN3O2S — CID 46242905

IUPACethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1sc(N)nc1-c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3O2S/c1-2-21-14(20)10(8-17)7-12-13(19-15(18)22-12)9-3-5-11(16)6-4-9/h3-7H,2H2,1H3,(H2,18,19)/b10-7+
InChIKeyCPJOGPOHUGHGSY-JXMROGBWSA-N
MW378.25 g/mol
LogP3.62
Rot. Bonds4

About ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate (PubChem CID 46242905) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
PubChem CID46242905
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC Nameethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1sc(N)nc1-c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3O2S/c1-2-21-14(20)10(8-17)7-12-13(19-15(18)22-12)9-3-5-11(16)6-4-9/h3-7H,2H2,1H3,(H2,18,19)/b10-7+
InChIKeyCPJOGPOHUGHGSY-JXMROGBWSA-N
XLogP3.62
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate
CID 10070754
ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
CID 678535
ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate
CID 134907300
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 51111224
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate
CID 153334352
[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate (CID 46242905) is ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1sc(N)nc1-c1ccc(Br)cc1.
What is the InChIKey of ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The InChIKey is CPJOGPOHUGHGSY-JXMROGBWSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c1-2-21-14(20)10(8-17)7-12-13(19-15(18)22-12)9-3-5-11(16)6-4-9/h3-7H,2H2,1H3,(H2,18,19)/b10-7+.
What are the key properties of ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate has a molecular weight of 378.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 46242905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).