5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

C12H10Cl2FN3O4S — CID 171680182

IUPAC5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC12
InChIInChI=1S/C12H10Cl2FN3O4S/c13-7-4-8(14)9(15)3-6(7)12(20)17-1-2-18-10(5-17)11(19)16-23(18,21)22/h3-4,10H,1-2,5H2,(H,16,19)
InChIKeyOXOVWLAREZXHMN-UHFFFAOYSA-N
MW382.20 g/mol
LogP0.63
Rot. Bonds1

About 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (PubChem CID 171680182) has the molecular formula C12H10Cl2FN3O4S and a molecular weight of 382.20 g/mol. Its IUPAC name is 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
PubChem CID171680182
Molecular FormulaC12H10Cl2FN3O4S
Molecular Weight382.20 g/mol
Exact Mass380.98
IUPAC Name5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC12
InChIInChI=1S/C12H10Cl2FN3O4S/c13-7-4-8(14)9(15)3-6(7)12(20)17-1-2-18-10(5-17)11(19)16-23(18,21)22/h3-4,10H,1-2,5H2,(H,16,19)
InChIKeyOXOVWLAREZXHMN-UHFFFAOYSA-N
XLogP0.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one 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

5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
CID 171680208
(2,4-dichloro-5-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371519
(2,4-dichloro-5-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393315
(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82771946
(2,4-dichloro-5-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538592
[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32532621
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 176730179
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
[1-(2,4-dichloro-5-fluorobenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 52718033
[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 52719292
(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 176730225

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The IUPAC name of 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (CID 171680182) is 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.
What is the SMILES notation for 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The canonical SMILES for 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is O=C1NS(=O)(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC12.
What is the InChIKey of 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The InChIKey is OXOVWLAREZXHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FN3O4S/c13-7-4-8(14)9(15)3-6(7)12(20)17-1-2-18-10(5-17)11(19)16-23(18,21)22/h3-4,10H,1-2,5H2,(H,16,19).
What are the key properties of 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one has a molecular weight of 382.20 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichloro-5-fluorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is sourced from PubChem (CID 171680182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).