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

C17H14FN3O2S — CID 78792207

IUPAC3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)C=Cc1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C17H14FN3O2S/c1-3-10-19-16(23)9-8-13-11-24-17(20-13)21(12(2)22)15-7-5-4-6-14(15)18/h1,4-9,11H,10H2,2H3,(H,19,23)
InChIKeyJYBDTDIACKYZJU-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.73
Rot. Bonds5

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

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide (PubChem CID 78792207) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
PubChem CID78792207
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)C=Cc1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C17H14FN3O2S/c1-3-10-19-16(23)9-8-13-11-24-17(20-13)21(12(2)22)15-7-5-4-6-14(15)18/h1,4-9,11H,10H2,2H3,(H,19,23)
InChIKeyJYBDTDIACKYZJU-UHFFFAOYSA-N
XLogP2.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
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-chlorophenyl)prop-2-enamide
CID 26574932
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 31541973
(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-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide
CID 26635625
(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-(4-cyanophenyl)prop-2-enamide
CID 26700401
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859935
(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-methylcyclohexyl)prop-2-enamide
CID 26877373
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
CID 55589046

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide?
The IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide (CID 78792207) is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide is C#CCNC(=O)C=Cc1csc(N(C(C)=O)c2ccccc2F)n1.
What is the InChIKey of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide?
The InChIKey is JYBDTDIACKYZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-3-10-19-16(23)9-8-13-11-24-17(20-13)21(12(2)22)15-7-5-4-6-14(15)18/h1,4-9,11H,10H2,2H3,(H,19,23).
What are the key properties of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide?
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide has a molecular weight of 343.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 78792207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).