(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide

C19H19FN2O5S — CID 8940077

IUPAC(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
SMILESO=C(/C=C/c1ccc(-c2ccccc2F)o1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19FN2O5S/c20-16-4-2-1-3-15(16)17-7-5-14(27-17)6-8-18(23)21-22-19(24)11-13-9-10-28(25,26)12-13/h1-8,13H,9-12H2,(H,21,23)(H,22,24)/b8-6+/t13-/m1/s1
InChIKeyOOPOLLNJPJAJAD-STMXVASLSA-N
MW406.44 g/mol
LogP2.07
Rot. Bonds5

About (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide

(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide (PubChem CID 8940077) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
PubChem CID8940077
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
SMILESO=C(/C=C/c1ccc(-c2ccccc2F)o1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19FN2O5S/c20-16-4-2-1-3-15(16)17-7-5-14(27-17)6-8-18(23)21-22-19(24)11-13-9-10-28(25,26)12-13/h1-8,13H,9-12H2,(H,21,23)(H,22,24)/b8-6+/t13-/m1/s1
InChIKeyOOPOLLNJPJAJAD-STMXVASLSA-N
XLogP2.07
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanehydrazide
CID 55429660
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-5-(2-fluorophenyl)furan-2-carbohydrazide
CID 8940082
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 9140747
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
(E)-N'-[2-(2-cyanophenoxy)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 9428386
N'-[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]furan-2-carbohydrazide
CID 9428099
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
CID 8939941
(E)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
CID 8939937
N-cyclopentyl-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzamide
CID 16558973
N'-(4,6-dimethylpyrimidin-2-yl)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 71899302
1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9428126

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide (CID 8940077) is (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide is O=C(/C=C/c1ccc(-c2ccccc2F)o1)NNC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide?
The InChIKey is OOPOLLNJPJAJAD-STMXVASLSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c20-16-4-2-1-3-15(16)17-7-5-14(27-17)6-8-18(23)21-22-19(24)11-13-9-10-28(25,26)12-13/h1-8,13H,9-12H2,(H,21,23)(H,22,24)/b8-6+/t13-/m1/s1.
What are the key properties of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide?
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide has a molecular weight of 406.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide is sourced from PubChem (CID 8940077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).