(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide

C24H25N3O4S — CID 26700011

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(OCC)c(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c1
InChIInChI=1S/C24H25N3O4S/c1-4-30-20-12-13-22(31-5-2)21(15-20)26-23(29)14-11-18-16-32-24(25-18)27(17(3)28)19-9-7-6-8-10-19/h6-16H,4-5H2,1-3H3,(H,26,29)/b14-11+
InChIKeyVJFRAURTFKGOQM-SDNWHVSQSA-N
MW451.55 g/mol
LogP5.28
Rot. Bonds9

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide (PubChem CID 26700011) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide
PubChem CID26700011
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(OCC)c(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c1
InChIInChI=1S/C24H25N3O4S/c1-4-30-20-12-13-22(31-5-2)21(15-20)26-23(29)14-11-18-16-32-24(25-18)27(17(3)28)19-9-7-6-8-10-19/h6-16H,4-5H2,1-3H3,(H,26,29)/b14-11+
InChIKeyVJFRAURTFKGOQM-SDNWHVSQSA-N
XLogP5.28
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 78758975
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide
CID 26517555
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26699998
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26446638
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
CID 75128821
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
CID 29204736
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9227143
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
CID 9427302
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide
CID 55514399

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide (CID 26700011) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide is CCOc1ccc(OCC)c(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide?
The InChIKey is VJFRAURTFKGOQM-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-4-30-20-12-13-22(31-5-2)21(15-20)26-23(29)14-11-18-16-32-24(25-18)27(17(3)28)19-9-7-6-8-10-19/h6-16H,4-5H2,1-3H3,(H,26,29)/b14-11+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide has a molecular weight of 451.55 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26700011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).