ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

C17H16N2O3S — CID 24505445

IUPACethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OCc2csc(C)n2)cc1
InChIInChI=1S/C17H16N2O3S/c1-3-21-17(20)14(9-18)8-13-4-6-16(7-5-13)22-10-15-11-23-12(2)19-15/h4-8,11H,3,10H2,1-2H3/b14-8+
InChIKeySURHOSNZGITGOO-RIYZIHGNSA-N
MW328.39 g/mol
LogP3.50
Rot. Bonds6

About ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 24505445) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
PubChem CID24505445
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OCc2csc(C)n2)cc1
InChIInChI=1S/C17H16N2O3S/c1-3-21-17(20)14(9-18)8-13-4-6-16(7-5-13)22-10-15-11-23-12(2)19-15/h4-8,11H,3,10H2,1-2H3/b14-8+
InChIKeySURHOSNZGITGOO-RIYZIHGNSA-N
XLogP3.50
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505457
(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505458
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 24505513
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
N-(2-cyanopropyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72690308
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (CID 24505445) is ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OCc2csc(C)n2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The InChIKey is SURHOSNZGITGOO-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-21-17(20)14(9-18)8-13-4-6-16(7-5-13)22-10-15-11-23-12(2)19-15/h4-8,11H,3,10H2,1-2H3/b14-8+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 328.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 24505445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).