1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one

C16H11N3O4S — CID 155515308

IUPAC1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccnc2)no1
InChIInChI=1S/C16H11N3O4S/c20-16-13-5-1-2-6-15(13)24(21,22)19(16)10-12-8-14(18-23-12)11-4-3-7-17-9-11/h1-9H,10H2
InChIKeyRQTNTDFJMMYOGG-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.08
Rot. Bonds3

About 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one (PubChem CID 155515308) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one
PubChem CID155515308
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccnc2)no1
InChIInChI=1S/C16H11N3O4S/c20-16-13-5-1-2-6-15(13)24(21,22)19(16)10-12-8-14(18-23-12)11-4-3-7-17-9-11/h1-9H,10H2
InChIKeyRQTNTDFJMMYOGG-UHFFFAOYSA-N
XLogP2.08
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one (CID 155515308) is 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccnc2)no1.
What is the InChIKey of 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one?
The InChIKey is RQTNTDFJMMYOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c20-16-13-5-1-2-6-15(13)24(21,22)19(16)10-12-8-14(18-23-12)11-4-3-7-17-9-11/h1-9H,10H2.
What are the key properties of 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one has a molecular weight of 341.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 155515308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).