5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C22H18N4O5S3 — CID 90079025

IUPAC5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2nc(C(c3nnc(CC4SC(=O)NC4=O)o3)S(C)(=O)=O)sc2cc1-c1ccccc1
InChIInChI=1S/C22H18N4O5S3/c1-11-8-14-15(9-13(11)12-6-4-3-5-7-12)32-21(23-14)18(34(2,29)30)20-26-25-17(31-20)10-16-19(27)24-22(28)33-16/h3-9,16,18H,10H2,1-2H3,(H,24,27,28)
InChIKeyRRIYKVBETYRWPC-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.68
Rot. Bonds6

About 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 90079025) has the molecular formula C22H18N4O5S3 and a molecular weight of 514.61 g/mol. Its IUPAC name is 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID90079025
Molecular FormulaC22H18N4O5S3
Molecular Weight514.61 g/mol
Exact Mass514.04
IUPAC Name5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2nc(C(c3nnc(CC4SC(=O)NC4=O)o3)S(C)(=O)=O)sc2cc1-c1ccccc1
InChIInChI=1S/C22H18N4O5S3/c1-11-8-14-15(9-13(11)12-6-4-3-5-7-12)32-21(23-14)18(34(2,29)30)20-26-25-17(31-20)10-16-19(27)24-22(28)33-16/h3-9,16,18H,10H2,1-2H3,(H,24,27,28)
InChIKeyRRIYKVBETYRWPC-UHFFFAOYSA-N
XLogP3.68
TPSA132.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 90079025) is 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc2nc(C(c3nnc(CC4SC(=O)NC4=O)o3)S(C)(=O)=O)sc2cc1-c1ccccc1.
What is the InChIKey of 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RRIYKVBETYRWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S3/c1-11-8-14-15(9-13(11)12-6-4-3-5-7-12)32-21(23-14)18(34(2,29)30)20-26-25-17(31-20)10-16-19(27)24-22(28)33-16/h3-9,16,18H,10H2,1-2H3,(H,24,27,28).
What are the key properties of 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 514.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(5-methyl-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90079025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).