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

C17H11N3O6S — CID 155540665

IUPAC2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C17H11N3O6S/c21-17-14-6-1-2-7-16(14)27(24,25)19(17)10-13-9-15(18-26-13)11-4-3-5-12(8-11)20(22)23/h1-9H,10H2
InChIKeyYZCQBEDJOIIXFO-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.59
Rot. Bonds4

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

2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 155540665) has the molecular formula C17H11N3O6S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID155540665
Molecular FormulaC17H11N3O6S
Molecular Weight385.36 g/mol
Exact Mass385.04
IUPAC Name2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C17H11N3O6S/c21-17-14-6-1-2-7-16(14)27(24,25)19(17)10-13-9-15(18-26-13)11-4-3-5-12(8-11)20(22)23/h1-9H,10H2
InChIKeyYZCQBEDJOIIXFO-UHFFFAOYSA-N
XLogP2.59
TPSA123.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 155540665) is 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YZCQBEDJOIIXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6S/c21-17-14-6-1-2-7-16(14)27(24,25)19(17)10-13-9-15(18-26-13)11-4-3-5-12(8-11)20(22)23/h1-9H,10H2.
What are the key properties of 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 385.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-nitrophenyl)-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 155540665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).