1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one

C17H12N2O4S — CID 4786136

IUPAC1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H12N2O4S/c20-17-14-8-4-5-9-15(14)24(21,22)19(17)10-13-11-23-16(18-13)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyOKUDQJLCOROMRH-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.69
Rot. Bonds3

About 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one (PubChem CID 4786136) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one
PubChem CID4786136
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H12N2O4S/c20-17-14-8-4-5-9-15(14)24(21,22)19(17)10-13-11-23-16(18-13)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyOKUDQJLCOROMRH-UHFFFAOYSA-N
XLogP2.69
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dioxo-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-4H-1λ6,2,4-benzothiadiazin-3-one
CID 155944869
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815174
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1399911
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 51173526
2-[[2-(2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 167883880
4-(iodomethyl)-2-phenyl-1,3-oxazole
CID 15726804
4-(bromomethyl)-2-phenyl-1,3-oxazole
CID 53421463
2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 79244517
2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952737
2-phenyl-4-propyl-1,3-oxazole
CID 23537835

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one (CID 4786136) is 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1coc(-c2ccccc2)n1.
What is the InChIKey of 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one?
The InChIKey is OKUDQJLCOROMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-17-14-8-4-5-9-15(14)24(21,22)19(17)10-13-11-23-16(18-13)12-6-2-1-3-7-12/h1-9,11H,10H2.
What are the key properties of 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one has a molecular weight of 340.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 4786136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).