4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione

C13H9ClN2O4S2 — CID 76685244

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione
SMILESO=C1CS(=O)(=O)CC(=O)N1c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H9ClN2O4S2/c14-9-3-1-8(2-4-9)10-5-21-13(15-10)16-11(17)6-22(19,20)7-12(16)18/h1-5H,6-7H2
InChIKeyVBBVQLLIUPDPMB-UHFFFAOYSA-N
MW356.81 g/mol
LogP1.75
Rot. Bonds2

About 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione (PubChem CID 76685244) has the molecular formula C13H9ClN2O4S2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione
PubChem CID76685244
Molecular FormulaC13H9ClN2O4S2
Molecular Weight356.81 g/mol
Exact Mass355.97
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione
SMILESO=C1CS(=O)(=O)CC(=O)N1c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H9ClN2O4S2/c14-9-3-1-8(2-4-9)10-5-21-13(15-10)16-11(17)6-22(19,20)7-12(16)18/h1-5H,6-7H2
InChIKeyVBBVQLLIUPDPMB-UHFFFAOYSA-N
XLogP1.75
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiomorpholine-3,5-dione
CID 1489710
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958931
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-4H-pyrazol-3-one
CID 2869564
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-imidazol-5-one
CID 1213294
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758633
4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
CID 702908
3-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
CID 139232812
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
CID 168689904
(2R)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 6577339
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)azetidin-2-one
CID 10343924
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
CID 3520878
(4-chlorophenyl)-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 45076516

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione (CID 76685244) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione is O=C1CS(=O)(=O)CC(=O)N1c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione?
The InChIKey is VBBVQLLIUPDPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4S2/c14-9-3-1-8(2-4-9)10-5-21-13(15-10)16-11(17)6-22(19,20)7-12(16)18/h1-5H,6-7H2.
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione has a molecular weight of 356.81 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione is sourced from PubChem (CID 76685244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).