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

C21H18ClN3O2S — CID 9209863

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCc2cccc(Cl)c2)cs1
InChIInChI=1S/C21H18ClN3O2S/c1-15(26)25(19-8-3-2-4-9-19)21-24-18(14-28-21)10-11-20(27)23-13-16-6-5-7-17(22)12-16/h2-12,14H,13H2,1H3,(H,23,27)/b11-10+
InChIKeyUCCXYDUKZYPSAR-ZHACJKMWSA-N
MW411.91 g/mol
LogP4.81
Rot. Bonds6

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

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide (PubChem CID 9209863) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
PubChem CID9209863
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCc2cccc(Cl)c2)cs1
InChIInChI=1S/C21H18ClN3O2S/c1-15(26)25(19-8-3-2-4-9-19)21-24-18(14-28-21)10-11-20(27)23-13-16-6-5-7-17(22)12-16/h2-12,14H,13H2,1H3,(H,23,27)/b11-10+
InChIKeyUCCXYDUKZYPSAR-ZHACJKMWSA-N
XLogP4.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26446638
(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-(imidazo[1,2-a]pyridin-2-ylmethyl)prop-2-enamide
CID 9185047
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
CID 9427302
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 74713885
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 34322585
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-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
CID 55878749
N-[4-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 9366891

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide (CID 9209863) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCc2cccc(Cl)c2)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide?
The InChIKey is UCCXYDUKZYPSAR-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-15(26)25(19-8-3-2-4-9-19)21-24-18(14-28-21)10-11-20(27)23-13-16-6-5-7-17(22)12-16/h2-12,14H,13H2,1H3,(H,23,27)/b11-10+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide has a molecular weight of 411.91 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 9209863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).