3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione

C14H14Cl2N2O4S2 — CID 99991927

IUPAC3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(S(=O)(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)c(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O4S2/c1-8-4-12(11(16)5-10(8)15)24(21,22)17-3-2-9(6-17)18-13(19)7-23-14(18)20/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyBYCUPWBLAJGCTH-VIFPVBQESA-N
MW409.32 g/mol
LogP2.76
Rot. Bonds3

About 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 99991927) has the molecular formula C14H14Cl2N2O4S2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID99991927
Molecular FormulaC14H14Cl2N2O4S2
Molecular Weight409.32 g/mol
Exact Mass407.98
IUPAC Name3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(S(=O)(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)c(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O4S2/c1-8-4-12(11(16)5-10(8)15)24(21,22)17-3-2-9(6-17)18-13(19)7-23-14(18)20/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyBYCUPWBLAJGCTH-VIFPVBQESA-N
XLogP2.76
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.76
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-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121160117
3-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991867
3-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155348
methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 86265731
3-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155376
(3S,5S)-1-(2,4-dichloro-5-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 7749543
3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157226
4-(2,4-dichloro-5-methylphenyl)sulfonylmorpholine
CID 775833
3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157155
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 86265494
3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157176
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 90558922

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 99991927) is 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione is Cc1cc(S(=O)(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)c(Cl)cc1Cl.
What is the InChIKey of 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BYCUPWBLAJGCTH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14Cl2N2O4S2/c1-8-4-12(11(16)5-10(8)15)24(21,22)17-3-2-9(6-17)18-13(19)7-23-14(18)20/h4-5,9H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 99991927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).