8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione

C22H26N2O5S2 — CID 147123611

IUPAC8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione
SMILESCC(C)C(CS(=O)(=O)c1ccccc1)C(=O)CC1CCc2ncsc2CNC(=O)C1=O
InChIInChI=1S/C22H26N2O5S2/c1-14(2)17(12-31(28,29)16-6-4-3-5-7-16)19(25)10-15-8-9-18-20(30-13-24-18)11-23-22(27)21(15)26/h3-7,13-15,17H,8-12H2,1-2H3,(H,23,27)
InChIKeyBOVTYZAWUUKHBB-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.60
Rot. Bonds7

About 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione

8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione (PubChem CID 147123611) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione.

Molecular Properties

Compound Name8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione
PubChem CID147123611
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione
SMILESCC(C)C(CS(=O)(=O)c1ccccc1)C(=O)CC1CCc2ncsc2CNC(=O)C1=O
InChIInChI=1S/C22H26N2O5S2/c1-14(2)17(12-31(28,29)16-6-4-3-5-7-16)19(25)10-15-8-9-18-20(30-13-24-18)11-23-22(27)21(15)26/h3-7,13-15,17H,8-12H2,1-2H3,(H,23,27)
InChIKeyBOVTYZAWUUKHBB-UHFFFAOYSA-N
XLogP2.60
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione?
The IUPAC name of 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione (CID 147123611) is 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione.
What is the SMILES notation for 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione?
The canonical SMILES for 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione is CC(C)C(CS(=O)(=O)c1ccccc1)C(=O)CC1CCc2ncsc2CNC(=O)C1=O.
What is the InChIKey of 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione?
The InChIKey is BOVTYZAWUUKHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-14(2)17(12-31(28,29)16-6-4-3-5-7-16)19(25)10-15-8-9-18-20(30-13-24-18)11-23-22(27)21(15)26/h3-7,13-15,17H,8-12H2,1-2H3,(H,23,27).
What are the key properties of 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione?
8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione has a molecular weight of 462.59 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione is sourced from PubChem (CID 147123611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).