(E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide

C20H20FN3O3S — CID 9157034

IUPAC(E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NNC(=O)CSc1ccccc1F
InChIInChI=1S/C20H20FN3O3S/c1-14(22-18(25)12-11-15-7-3-2-4-8-15)20(27)24-23-19(26)13-28-17-10-6-5-9-16(17)21/h2-12,14H,13H2,1H3,(H,22,25)(H,23,26)(H,24,27)/b12-11+/t14-/m0/s1
InChIKeyXRFAQZUCJBPINC-GETOMWPZSA-N
MW401.46 g/mol
LogP2.28
Rot. Bonds7

About (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide

(E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide (PubChem CID 9157034) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
PubChem CID9157034
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NNC(=O)CSc1ccccc1F
InChIInChI=1S/C20H20FN3O3S/c1-14(22-18(25)12-11-15-7-3-2-4-8-15)20(27)24-23-19(26)13-28-17-10-6-5-9-16(17)21/h2-12,14H,13H2,1H3,(H,22,25)(H,23,26)(H,24,27)/b12-11+/t14-/m0/s1
InChIKeyXRFAQZUCJBPINC-GETOMWPZSA-N
XLogP2.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide (CID 9157034) is (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NNC(=O)CSc1ccccc1F.
What is the InChIKey of (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide?
The InChIKey is XRFAQZUCJBPINC-GETOMWPZSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-14(22-18(25)12-11-15-7-3-2-4-8-15)20(27)24-23-19(26)13-28-17-10-6-5-9-16(17)21/h2-12,14H,13H2,1H3,(H,22,25)(H,23,26)(H,24,27)/b12-11+/t14-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide?
(E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 401.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9157034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).