(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C14H12FN3O2S — CID 665552

IUPAC(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H12FN3O2S/c1-2-11-13(20)18(9-5-3-8(15)4-6-9)14(21-11)10(7-16)12(17)19/h3-6,11H,2H2,1H3,(H2,17,19)/b14-10+
InChIKeyPNGUYBLNBKYBDN-GXDHUFHOSA-N
MW305.33 g/mol
LogP1.90
Rot. Bonds3

About (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 665552) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID665552
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H12FN3O2S/c1-2-11-13(20)18(9-5-3-8(15)4-6-9)14(21-11)10(7-16)12(17)19/h3-6,11H,2H2,1H3,(H2,17,19)/b14-10+
InChIKeyPNGUYBLNBKYBDN-GXDHUFHOSA-N
XLogP1.90
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 665552) is (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is PNGUYBLNBKYBDN-GXDHUFHOSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-2-11-13(20)18(9-5-3-8(15)4-6-9)14(21-11)10(7-16)12(17)19/h3-6,11H,2H2,1H3,(H2,17,19)/b14-10+.
What are the key properties of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 305.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 665552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).