(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

C15H14ClF3N2O4S — CID 9083293

IUPAC(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NNC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H14ClF3N2O4S/c16-12-3-1-9(7-11(12)15(17,18)19)2-4-13(22)20-21-14(23)10-5-6-26(24,25)8-10/h1-4,7,10H,5-6,8H2,(H,20,22)(H,21,23)/b4-2+/t10-/m0/s1
InChIKeyWPSDTUFNNSGQAZ-YWNRKNDBSA-N
MW410.80 g/mol
LogP1.95
Rot. Bonds3

About (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9083293) has the molecular formula C15H14ClF3N2O4S and a molecular weight of 410.80 g/mol. Its IUPAC name is (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9083293
Molecular FormulaC15H14ClF3N2O4S
Molecular Weight410.80 g/mol
Exact Mass410.03
IUPAC Name(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NNC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H14ClF3N2O4S/c16-12-3-1-9(7-11(12)15(17,18)19)2-4-13(22)20-21-14(23)10-5-6-26(24,25)8-10/h1-4,7,10H,5-6,8H2,(H,20,22)(H,21,23)/b4-2+/t10-/m0/s1
InChIKeyWPSDTUFNNSGQAZ-YWNRKNDBSA-N
XLogP1.95
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 51.95
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'}

Analyze (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083384
(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083299
(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142041
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 86932537
(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083425
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-piperidin-1-ylprop-2-enamide
CID 9271811
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083269
N'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrazine-2-carbohydrazide
CID 71899796
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide
CID 78905953
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9083293) is (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NNC(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is WPSDTUFNNSGQAZ-YWNRKNDBSA-N. The full InChI is InChI=1S/C15H14ClF3N2O4S/c16-12-3-1-9(7-11(12)15(17,18)19)2-4-13(22)20-21-14(23)10-5-6-26(24,25)8-10/h1-4,7,10H,5-6,8H2,(H,20,22)(H,21,23)/b4-2+/t10-/m0/s1.
What are the key properties of (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 410.80 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9083293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).