3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione

C12H10Cl2N2O4S2 — CID 121155376

IUPAC3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1C1CN(S(=O)(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C12H10Cl2N2O4S2/c13-8-2-1-3-9(14)11(8)22(19,20)15-4-7(5-15)16-10(17)6-21-12(16)18/h1-3,7H,4-6H2
InChIKeyMXYFIVVAGHKGBE-UHFFFAOYSA-N
MW381.26 g/mol
LogP2.06
Rot. Bonds3

About 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121155376) has the molecular formula C12H10Cl2N2O4S2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121155376
Molecular FormulaC12H10Cl2N2O4S2
Molecular Weight381.26 g/mol
Exact Mass379.95
IUPAC Name3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1C1CN(S(=O)(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C12H10Cl2N2O4S2/c13-8-2-1-3-9(14)11(8)22(19,20)15-4-7(5-15)16-10(17)6-21-12(16)18/h1-3,7H,4-6H2
InChIKeyMXYFIVVAGHKGBE-UHFFFAOYSA-N
XLogP2.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155348
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 86265494
3-[1-[2-(2-chlorophenyl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155047
3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991927
3-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991867
1-(2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63874253
3-[1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155375
3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157155
3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157226
(3S)-1-(2,6-dichlorophenyl)sulfonylpyrrolidin-3-amine
CID 94340426
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155174
1-(2,6-dichlorophenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593256

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 121155376) is 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1C1CN(S(=O)(=O)c2c(Cl)cccc2Cl)C1.
What is the InChIKey of 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MXYFIVVAGHKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O4S2/c13-8-2-1-3-9(14)11(8)22(19,20)15-4-7(5-15)16-10(17)6-21-12(16)18/h1-3,7H,4-6H2.
What are the key properties of 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121155376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).