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

C23H20N2O4S — CID 10070754

IUPACethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C23H20N2O4S/c1-4-29-23(26)17(14-24)13-20-25-21(15-5-9-18(27-2)10-6-15)22(30-20)16-7-11-19(28-3)12-8-16/h5-13H,4H2,1-3H3/b17-13+
InChIKeyBAMBDOQUPBTCIJ-GHRIWEEISA-N
MW420.49 g/mol
LogP4.96
Rot. Bonds7

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

ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate (PubChem CID 10070754) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate
PubChem CID10070754
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Nameethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C23H20N2O4S/c1-4-29-23(26)17(14-24)13-20-25-21(15-5-9-18(27-2)10-6-15)22(30-20)16-7-11-19(28-3)12-8-16/h5-13H,4H2,1-3H3/b17-13+
InChIKeyBAMBDOQUPBTCIJ-GHRIWEEISA-N
XLogP4.96
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
ethyl (E)-3-[2-amino-4-(4-bromophenyl)-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
CID 46242905
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate
CID 134907300
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 134366532
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 51111224
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate (CID 10070754) is ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1.
What is the InChIKey of ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is BAMBDOQUPBTCIJ-GHRIWEEISA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-4-29-23(26)17(14-24)13-20-25-21(15-5-9-18(27-2)10-6-15)22(30-20)16-7-11-19(28-3)12-8-16/h5-13H,4H2,1-3H3/b17-13+.
What are the key properties of ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 420.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 10070754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).