ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate

C15H11FN2O2S — CID 51111224

IUPACethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H11FN2O2S/c1-2-20-15(19)11(8-17)7-13-9-21-14(18-13)10-3-5-12(16)6-4-10/h3-7,9H,2H2,1H3/b11-7-
InChIKeySMABCCRVXWNGPQ-XFFZJAGNSA-N
MW302.33 g/mol
LogP3.42
Rot. Bonds4

About ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate

ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 51111224) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID51111224
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Nameethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H11FN2O2S/c1-2-20-15(19)11(8-17)7-13-9-21-14(18-13)10-3-5-12(16)6-4-10/h3-7,9H,2H2,1H3/b11-7-
InChIKeySMABCCRVXWNGPQ-XFFZJAGNSA-N
XLogP3.42
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate
CID 60582978
(E)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 27718484
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27718232
ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 47013143
(E)-N-ethyl-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27007322
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
CID 18274205
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
(E)-4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbut-3-en-2-amine
CID 103091812
ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
CID 678535
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N,2-dimethylprop-2-en-1-amine
CID 79340774
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389808

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate (CID 51111224) is ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is SMABCCRVXWNGPQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-2-20-15(19)11(8-17)7-13-9-21-14(18-13)10-3-5-12(16)6-4-10/h3-7,9H,2H2,1H3/b11-7-.
What are the key properties of ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 51111224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).