1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one

C23H23N3O4S2 — CID 24591731

IUPAC1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C23H23N3O4S2/c27-22-19-10-4-5-11-21(19)32(28,29)26(22)12-14-31-23-24-15-20(17-7-2-1-3-8-17)25(23)16-18-9-6-13-30-18/h1-5,7-8,10-11,15,18H,6,9,12-14,16H2
InChIKeyRXENMDZQZUZNBI-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.67
Rot. Bonds7

About 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one (PubChem CID 24591731) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one
PubChem CID24591731
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C23H23N3O4S2/c27-22-19-10-4-5-11-21(19)32(28,29)26(22)12-14-31-23-24-15-20(17-7-2-1-3-8-17)25(23)16-18-9-6-13-30-18/h1-5,7-8,10-11,15,18H,6,9,12-14,16H2
InChIKeyRXENMDZQZUZNBI-UHFFFAOYSA-N
XLogP3.67
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30805113
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857235
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-2H-tetrazole
CID 138038590
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 24591698
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135459349
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309517

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one (CID 24591731) is 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCSc1ncc(-c2ccccc2)n1CC1CCCO1.
What is the InChIKey of 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one?
The InChIKey is RXENMDZQZUZNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c27-22-19-10-4-5-11-21(19)32(28,29)26(22)12-14-31-23-24-15-20(17-7-2-1-3-8-17)25(23)16-18-9-6-13-30-18/h1-5,7-8,10-11,15,18H,6,9,12-14,16H2.
What are the key properties of 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one has a molecular weight of 469.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 24591731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).