(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide

C22H19FN4O4S — CID 39142226

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cs1)c1ccccc1F
InChIInChI=1S/C22H19FN4O4S/c1-15(28)26(20-10-6-4-8-18(20)23)22-24-17(14-32-22)11-12-21(29)25(2)13-16-7-3-5-9-19(16)27(30)31/h3-12,14H,13H2,1-2H3/b12-11+
InChIKeyLQKFPOSJZRYSNK-VAWYXSNFSA-N
MW454.48 g/mol
LogP4.55
Rot. Bonds7

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide (PubChem CID 39142226) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide
PubChem CID39142226
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cs1)c1ccccc1F
InChIInChI=1S/C22H19FN4O4S/c1-15(28)26(20-10-6-4-8-18(20)23)22-24-17(14-32-22)11-12-21(29)25(2)13-16-7-3-5-9-19(16)27(30)31/h3-12,14H,13H2,1-2H3/b12-11+
InChIKeyLQKFPOSJZRYSNK-VAWYXSNFSA-N
XLogP4.55
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 8832993
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8639812
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-bromo-2-methylphenyl)-N-methylprop-2-enamide
CID 60575442
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856850
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 55661910
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8948430
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide (CID 39142226) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The InChIKey is LQKFPOSJZRYSNK-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-15(28)26(20-10-6-4-8-18(20)23)22-24-17(14-32-22)11-12-21(29)25(2)13-16-7-3-5-9-19(16)27(30)31/h3-12,14H,13H2,1-2H3/b12-11+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide has a molecular weight of 454.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 39142226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).