6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one

C21H15ClFN3O2S2 — CID 23769978

IUPAC6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
SMILESCc1c(-n2c(=O)cc(-c3c(F)cccc3Cl)sc2=S)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H15ClFN3O2S2/c1-12-19(20(28)26(24(12)2)13-7-4-3-5-8-13)25-17(27)11-16(30-21(25)29)18-14(22)9-6-10-15(18)23/h3-11H,1-2H3
InChIKeyYRIXOBXANKAOJS-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.89
Rot. Bonds3

About 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one

6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one (PubChem CID 23769978) has the molecular formula C21H15ClFN3O2S2 and a molecular weight of 459.96 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
PubChem CID23769978
Molecular FormulaC21H15ClFN3O2S2
Molecular Weight459.96 g/mol
Exact Mass459.03
IUPAC Name6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
SMILESCc1c(-n2c(=O)cc(-c3c(F)cccc3Cl)sc2=S)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H15ClFN3O2S2/c1-12-19(20(28)26(24(12)2)13-7-4-3-5-8-13)25-17(27)11-16(30-21(25)29)18-14(22)9-6-10-15(18)23/h3-11H,1-2H3
InChIKeyYRIXOBXANKAOJS-UHFFFAOYSA-N
XLogP4.89
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
CID 23905354
4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4277177
(2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one
CID 40793862
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368680
2-(3-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 11842533
1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
CID 101369227
(5S)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41033736
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 123188443
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one (CID 23769978) is 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one is Cc1c(-n2c(=O)cc(-c3c(F)cccc3Cl)sc2=S)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one?
The InChIKey is YRIXOBXANKAOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2S2/c1-12-19(20(28)26(24(12)2)13-7-4-3-5-8-13)25-17(27)11-16(30-21(25)29)18-14(22)9-6-10-15(18)23/h3-11H,1-2H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one?
6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one has a molecular weight of 459.96 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one is sourced from PubChem (CID 23769978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).