(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide

C15H18N2O4S — CID 8938629

IUPAC(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
SMILESO=C(/C=C/c1ccccc1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O4S/c18-14(7-6-12-4-2-1-3-5-12)16-17-15(19)10-13-8-9-22(20,21)11-13/h1-7,13H,8-11H2,(H,16,18)(H,17,19)/b7-6+/t13-/m1/s1
InChIKeyAIVPGIAAERYOLJ-KTRBRXNASA-N
MW322.39 g/mol
LogP0.67
Rot. Bonds4

About (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide

(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide (PubChem CID 8938629) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
PubChem CID8938629
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
SMILESO=C(/C=C/c1ccccc1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O4S/c18-14(7-6-12-4-2-1-3-5-12)16-17-15(19)10-13-8-9-22(20,21)11-13/h1-7,13H,8-11H2,(H,16,18)(H,17,19)/b7-6+/t13-/m1/s1
InChIKeyAIVPGIAAERYOLJ-KTRBRXNASA-N
XLogP0.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.67
H-Bond Donors ≤ 52
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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Related Compounds

(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
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 8940077
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 171146740
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 8866343
2-benzoyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938591
2-benzoyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938593
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
N-benzhydryl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408993

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide (CID 8938629) is (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide is O=C(/C=C/c1ccccc1)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-phenylprop-2-enehydrazide?
The InChIKey is AIVPGIAAERYOLJ-KTRBRXNASA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-14(7-6-12-4-2-1-3-5-12)16-17-15(19)10-13-8-9-22(20,21)11-13/h1-7,13H,8-11H2,(H,16,18)(H,17,19)/b7-6+/t13-/m1/s1.
What are the key properties of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide?
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide has a molecular weight of 322.39 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide is sourced from PubChem (CID 8938629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).