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

C22H20FN3O3S — CID 78771834

IUPAC3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
SMILESCC(=O)N(c1nc(C=CC(=O)NCCOc2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C22H20FN3O3S/c1-16(27)26(20-10-6-5-9-19(20)23)22-25-17(15-30-22)11-12-21(28)24-13-14-29-18-7-3-2-4-8-18/h2-12,15H,13-14H2,1H3,(H,24,28)
InChIKeyHOKRKABNCDMTFF-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.18
Rot. Bonds8

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

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide (PubChem CID 78771834) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
PubChem CID78771834
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
SMILESCC(=O)N(c1nc(C=CC(=O)NCCOc2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C22H20FN3O3S/c1-16(27)26(20-10-6-5-9-19(20)23)22-25-17(15-30-22)11-12-21(28)24-13-14-29-18-7-3-2-4-8-18/h2-12,15H,13-14H2,1H3,(H,24,28)
InChIKeyHOKRKABNCDMTFF-UHFFFAOYSA-N
XLogP4.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-propan-2-yloxypropyl)prop-2-enamide
CID 31541973
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide
CID 26635625
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-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26408374
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
CID 55589046
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
CID 46813468
methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 55572199
(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-chlorophenyl)prop-2-enamide
CID 26574932
(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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide?
The IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide (CID 78771834) is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide?
The canonical SMILES for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide is CC(=O)N(c1nc(C=CC(=O)NCCOc2ccccc2)cs1)c1ccccc1F.
What is the InChIKey of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide?
The InChIKey is HOKRKABNCDMTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-16(27)26(20-10-6-5-9-19(20)23)22-25-17(15-30-22)11-12-21(28)24-13-14-29-18-7-3-2-4-8-18/h2-12,15H,13-14H2,1H3,(H,24,28).
What are the key properties of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide?
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide has a molecular weight of 425.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide is sourced from PubChem (CID 78771834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).