2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid

C11H8N2O5S — CID 106921160

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
SMILESCc1coc(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8N2O5S/c1-6-5-18-11(12-6)19-9-7(10(14)15)3-2-4-8(9)13(16)17/h2-5H,1H3,(H,14,15)
InChIKeyNCWWJLNHIMXYHW-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.74
Rot. Bonds4

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid (PubChem CID 106921160) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
PubChem CID106921160
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
SMILESCc1coc(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8N2O5S/c1-6-5-18-11(12-6)19-9-7(10(14)15)3-2-4-8(9)13(16)17/h2-5H,1H3,(H,14,15)
InChIKeyNCWWJLNHIMXYHW-UHFFFAOYSA-N
XLogP2.74
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid (CID 106921160) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid is Cc1coc(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid?
The InChIKey is NCWWJLNHIMXYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c1-6-5-18-11(12-6)19-9-7(10(14)15)3-2-4-8(9)13(16)17/h2-5H,1H3,(H,14,15).
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid has a molecular weight of 280.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid is sourced from PubChem (CID 106921160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).