(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

C14H14ClFN2O4S — CID 9083384

IUPAC(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14ClFN2O4S/c15-11-7-9(1-3-12(11)16)2-4-13(19)17-18-14(20)10-5-6-23(21,22)8-10/h1-4,7,10H,5-6,8H2,(H,17,19)(H,18,20)/b4-2+/t10-/m1/s1
InChIKeyPWIQNELSANGJNP-XCRNYIDWSA-N
MW360.79 g/mol
LogP1.07
Rot. Bonds3

About (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9083384) has the molecular formula C14H14ClFN2O4S and a molecular weight of 360.79 g/mol. Its IUPAC name is (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9083384
Molecular FormulaC14H14ClFN2O4S
Molecular Weight360.79 g/mol
Exact Mass360.03
IUPAC Name(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14ClFN2O4S/c15-11-7-9(1-3-12(11)16)2-4-13(19)17-18-14(20)10-5-6-23(21,22)8-10/h1-4,7,10H,5-6,8H2,(H,17,19)(H,18,20)/b4-2+/t10-/m1/s1
InChIKeyPWIQNELSANGJNP-XCRNYIDWSA-N
XLogP1.07
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 51.07
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

(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083293
(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142041
(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083299
(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083269
(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083425
(3R)-N'-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083263
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
N'-[2-(1-adamantyl)acetyl]-3-(3-chloro-4-fluorophenyl)prop-2-enehydrazide
CID 85019516
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 67175470
N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220813
3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952498

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9083384) is (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is O=C(/C=C/c1ccc(F)c(Cl)c1)NNC(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is PWIQNELSANGJNP-XCRNYIDWSA-N. The full InChI is InChI=1S/C14H14ClFN2O4S/c15-11-7-9(1-3-12(11)16)2-4-13(19)17-18-14(20)10-5-6-23(21,22)8-10/h1-4,7,10H,5-6,8H2,(H,17,19)(H,18,20)/b4-2+/t10-/m1/s1.
What are the key properties of (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 360.79 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9083384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).