(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

C14H14Cl2N2O4S — CID 9083299

IUPAC(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14Cl2N2O4S/c15-11-2-1-3-12(16)10(11)4-5-13(19)17-18-14(20)9-6-7-23(21,22)8-9/h1-5,9H,6-8H2,(H,17,19)(H,18,20)/b5-4+/t9-/m1/s1
InChIKeyZITIDXGCOSDSLB-XNPJLODASA-N
MW377.25 g/mol
LogP1.59
Rot. Bonds3

About (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9083299) has the molecular formula C14H14Cl2N2O4S and a molecular weight of 377.25 g/mol. Its IUPAC name is (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9083299
Molecular FormulaC14H14Cl2N2O4S
Molecular Weight377.25 g/mol
Exact Mass376.01
IUPAC Name(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14Cl2N2O4S/c15-11-2-1-3-12(16)10(11)4-5-13(19)17-18-14(20)9-6-7-23(21,22)8-9/h1-5,9H,6-8H2,(H,17,19)(H,18,20)/b5-4+/t9-/m1/s1
InChIKeyZITIDXGCOSDSLB-XNPJLODASA-N
XLogP1.59
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 51.59
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 (3S)-N'-[(E)-3-(2,6-dichlorophenyl)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

(3R)-N'-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083263
(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083384
(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083293
(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-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083269
(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142041
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]benzohydrazide
CID 9414855
N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 55428677
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate
CID 86909284
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
3-(2,6-dichlorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125042

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9083299) is (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is O=C(/C=C/c1c(Cl)cccc1Cl)NNC(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is ZITIDXGCOSDSLB-XNPJLODASA-N. The full InChI is InChI=1S/C14H14Cl2N2O4S/c15-11-2-1-3-12(16)10(11)4-5-13(19)17-18-14(20)9-6-7-23(21,22)8-9/h1-5,9H,6-8H2,(H,17,19)(H,18,20)/b5-4+/t9-/m1/s1.
What are the key properties of (3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 377.25 g/mol, XLogP of 1.59, 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-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9083299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).