(3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide

C12H12ClFN2O4S — CID 9142202

IUPAC(3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN2O4S/c13-8-1-2-9(10(14)5-8)12(18)16-15-11(17)7-3-4-21(19,20)6-7/h1-2,5,7H,3-4,6H2,(H,15,17)(H,16,18)/t7-/m1/s1
InChIKeyWSUXBLLFAOQXLV-SSDOTTSWSA-N
MW334.76 g/mol
LogP0.67
Rot. Bonds2

About (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide

(3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9142202) has the molecular formula C12H12ClFN2O4S and a molecular weight of 334.76 g/mol. Its IUPAC name is (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9142202
Molecular FormulaC12H12ClFN2O4S
Molecular Weight334.76 g/mol
Exact Mass334.02
IUPAC Name(3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN2O4S/c13-8-1-2-9(10(14)5-8)12(18)16-15-11(17)7-3-4-21(19,20)6-7/h1-2,5,7H,3-4,6H2,(H,15,17)(H,16,18)/t7-/m1/s1
InChIKeyWSUXBLLFAOQXLV-SSDOTTSWSA-N
XLogP0.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide
CID 2744798
3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide
CID 2803880
3-Methyl-4-nitro-3-(p-chlorobenzoylhydrazino)-thiolane 1,1-dioxide
CID 129769266
4-Chlorobenzoylethenesulfonylacetic acid hydrazide
CID 138376964
3-(2-(4-Chlorobenzoyl)hydrazinyl)propane-1-sulfonic acid
CID 184697
4-chloro-N'-[2-(4-fluorophenyl)sulfanylacetyl]benzohydrazide
CID 2080565
N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide
CID 3788586
4-chloro-N'-[2-(3,4-difluorophenyl)sulfanylacetyl]benzohydrazide
CID 7737055
4-chloro-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]benzohydrazide
CID 7780149
4-chloro-N'-(4-fluorophenyl)sulfonylbenzohydrazide
CID 8500423
4-chloro-N'-(2-fluorophenyl)sulfonylbenzohydrazide
CID 8500432
4-chloro-N'-(2,6-difluorophenyl)sulfonylbenzohydrazide
CID 8500452

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide (CID 9142202) is (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide is O=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F.
What is the InChIKey of (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is WSUXBLLFAOQXLV-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12ClFN2O4S/c13-8-1-2-9(10(14)5-8)12(18)16-15-11(17)7-3-4-21(19,20)6-7/h1-2,5,7H,3-4,6H2,(H,15,17)(H,16,18)/t7-/m1/s1.
What are the key properties of (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
(3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 334.76 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9142202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).