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

C21H22N2O5S — CID 8939941

IUPAC(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
SMILESO=C(/C=C/c1cccc(Oc2ccccc2)c1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22N2O5S/c24-20(22-23-21(25)14-17-11-12-29(26,27)15-17)10-9-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-10,13,17H,11-12,14-15H2,(H,22,24)(H,23,25)/b10-9+/t17-/m1/s1
InChIKeyCFPNPZOPLVPNSK-OAGJVSPASA-N
MW414.48 g/mol
LogP2.46
Rot. Bonds6

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

(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide (PubChem CID 8939941) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
PubChem CID8939941
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
SMILESO=C(/C=C/c1cccc(Oc2ccccc2)c1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22N2O5S/c24-20(22-23-21(25)14-17-11-12-29(26,27)15-17)10-9-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-10,13,17H,11-12,14-15H2,(H,22,24)(H,23,25)/b10-9+/t17-/m1/s1
InChIKeyCFPNPZOPLVPNSK-OAGJVSPASA-N
XLogP2.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.46
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

(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-phenylprop-2-enehydrazide
CID 8938629
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684
N-[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865376
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 8940077
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 8866343
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide (CID 8939941) is (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide is O=C(/C=C/c1cccc(Oc2ccccc2)c1)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-(3-phenoxyphenyl)prop-2-enehydrazide?
The InChIKey is CFPNPZOPLVPNSK-OAGJVSPASA-N. The full InChI is InChI=1S/C21H22N2O5S/c24-20(22-23-21(25)14-17-11-12-29(26,27)15-17)10-9-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-10,13,17H,11-12,14-15H2,(H,22,24)(H,23,25)/b10-9+/t17-/m1/s1.
What are the key properties of (E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide?
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide has a molecular weight of 414.48 g/mol, XLogP of 2.46, 6 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-(3-phenoxyphenyl)prop-2-enehydrazide is sourced from PubChem (CID 8939941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).