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

C22H19BrN4O3S — CID 55878749

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2)cs1
InChIInChI=1S/C22H19BrN4O3S/c1-15(28)27(19-5-3-2-4-6-19)22-26-18(14-31-22)11-12-20(29)24-13-21(30)25-17-9-7-16(23)8-10-17/h2-12,14H,13H2,1H3,(H,24,29)(H,25,30)/b12-11+
InChIKeyKIWSOTUPZFQNOU-VAWYXSNFSA-N
MW499.39 g/mol
LogP4.36
Rot. Bonds7

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

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 55878749) has the molecular formula C22H19BrN4O3S and a molecular weight of 499.39 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
PubChem CID55878749
Molecular FormulaC22H19BrN4O3S
Molecular Weight499.39 g/mol
Exact Mass498.04
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2)cs1
InChIInChI=1S/C22H19BrN4O3S/c1-15(28)27(19-5-3-2-4-6-19)22-26-18(14-31-22)11-12-20(29)24-13-21(30)25-17-9-7-16(23)8-10-17/h2-12,14H,13H2,1H3,(H,24,29)(H,25,30)/b12-11+
InChIKeyKIWSOTUPZFQNOU-VAWYXSNFSA-N
XLogP4.36
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
(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-[(2R)-2-phenylpropyl]prop-2-enamide
CID 9427302
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
CID 75128821
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-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-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26446638
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide
CID 55514399
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 34322585

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide (CID 55878749) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is KIWSOTUPZFQNOU-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H19BrN4O3S/c1-15(28)27(19-5-3-2-4-6-19)22-26-18(14-31-22)11-12-20(29)24-13-21(30)25-17-9-7-16(23)8-10-17/h2-12,14H,13H2,1H3,(H,24,29)(H,25,30)/b12-11+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 499.39 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 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-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 55878749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).