(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide

C21H16N4O2S — CID 26699998

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2ccc(C#N)cc2)cs1
InChIInChI=1S/C21H16N4O2S/c1-15(26)25(19-5-3-2-4-6-19)21-24-18(14-28-21)11-12-20(27)23-17-9-7-16(13-22)8-10-17/h2-12,14H,1H3,(H,23,27)/b12-11+
InChIKeyGVCIRTQJPODGME-VAWYXSNFSA-N
MW388.45 g/mol
LogP4.35
Rot. Bonds5

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide (PubChem CID 26699998) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
PubChem CID26699998
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2ccc(C#N)cc2)cs1
InChIInChI=1S/C21H16N4O2S/c1-15(26)25(19-5-3-2-4-6-19)21-24-18(14-28-21)11-12-20(27)23-17-9-7-16(13-22)8-10-17/h2-12,14H,1H3,(H,23,27)/b12-11+
InChIKeyGVCIRTQJPODGME-VAWYXSNFSA-N
XLogP4.35
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide (CID 26699998) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2ccc(C#N)cc2)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide?
The InChIKey is GVCIRTQJPODGME-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-15(26)25(19-5-3-2-4-6-19)21-24-18(14-28-21)11-12-20(27)23-17-9-7-16(13-22)8-10-17/h2-12,14H,1H3,(H,23,27)/b12-11+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide has a molecular weight of 388.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide is sourced from PubChem (CID 26699998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).