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

C23H19FN6O2S — CID 55856397

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2ncn(Cc3ccccc3)n2)cs1)c1ccccc1F
InChIInChI=1S/C23H19FN6O2S/c1-16(31)30(20-10-6-5-9-19(20)24)23-26-18(14-33-23)11-12-21(32)27-22-25-15-29(28-22)13-17-7-3-2-4-8-17/h2-12,14-15H,13H2,1H3,(H,27,28,32)/b12-11+
InChIKeyALKKKCKVRRWJGS-VAWYXSNFSA-N
MW462.51 g/mol
LogP4.26
Rot. Bonds7

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide (PubChem CID 55856397) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide
PubChem CID55856397
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2ncn(Cc3ccccc3)n2)cs1)c1ccccc1F
InChIInChI=1S/C23H19FN6O2S/c1-16(31)30(20-10-6-5-9-19(20)24)23-26-18(14-33-23)11-12-21(32)27-22-25-15-29(28-22)13-17-7-3-2-4-8-17/h2-12,14-15H,13H2,1H3,(H,27,28,32)/b12-11+
InChIKeyALKKKCKVRRWJGS-VAWYXSNFSA-N
XLogP4.26
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 26589886
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 29441964
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26700401
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26408374
methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate
CID 55413155
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859935

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide (CID 55856397) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)Nc2ncn(Cc3ccccc3)n2)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide?
The InChIKey is ALKKKCKVRRWJGS-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-16(31)30(20-10-6-5-9-19(20)24)23-26-18(14-33-23)11-12-21(32)27-22-25-15-29(28-22)13-17-7-3-2-4-8-17/h2-12,14-15H,13H2,1H3,(H,27,28,32)/b12-11+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide has a molecular weight of 462.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-benzyl-1,2,4-triazol-3-yl)prop-2-enamide is sourced from PubChem (CID 55856397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).