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

C20H16IN3O2S — CID 26517555

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2cccc(I)c2)cs1
InChIInChI=1S/C20H16IN3O2S/c1-14(25)24(18-8-3-2-4-9-18)20-23-17(13-27-20)10-11-19(26)22-16-7-5-6-15(21)12-16/h2-13H,1H3,(H,22,26)/b11-10+
InChIKeyQPCILKJGGWPLPE-ZHACJKMWSA-N
MW489.34 g/mol
LogP5.08
Rot. Bonds5

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

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide (PubChem CID 26517555) has the molecular formula C20H16IN3O2S and a molecular weight of 489.34 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide
PubChem CID26517555
Molecular FormulaC20H16IN3O2S
Molecular Weight489.34 g/mol
Exact Mass489.00
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2cccc(I)c2)cs1
InChIInChI=1S/C20H16IN3O2S/c1-14(25)24(18-8-3-2-4-9-18)20-23-17(13-27-20)10-11-19(26)22-16-7-5-6-15(21)12-16/h2-13H,1H3,(H,22,26)/b11-10+
InChIKeyQPCILKJGGWPLPE-ZHACJKMWSA-N
XLogP5.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(4-cyanophenyl)prop-2-enamide
CID 26699998
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide
CID 55514399
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 78758975
3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide
CID 24513280
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-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
CID 55878749
(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-piperidin-1-ylprop-2-enamide
CID 9271884
N-[4-[(E)-3-[2-(furan-2-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 9366891
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide
CID 26700011

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide (CID 26517555) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2cccc(I)c2)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide?
The InChIKey is QPCILKJGGWPLPE-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H16IN3O2S/c1-14(25)24(18-8-3-2-4-9-18)20-23-17(13-27-20)10-11-19(26)22-16-7-5-6-15(21)12-16/h2-13H,1H3,(H,22,26)/b11-10+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide has a molecular weight of 489.34 g/mol, XLogP of 5.08, 5 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-iodophenyl)prop-2-enamide is sourced from PubChem (CID 26517555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).