3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid

C11H8N2O4S — CID 134103847

IUPAC3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2c[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C11H8N2O4S/c14-9-8(5-12-11(18)13-9)17-7-3-1-2-6(4-7)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,18)
InChIKeyHXZNUVKSKWBIBK-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.92
Rot. Bonds3

About 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid

3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid (PubChem CID 134103847) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid
PubChem CID134103847
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2c[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C11H8N2O4S/c14-9-8(5-12-11(18)13-9)17-7-3-1-2-6(4-7)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,18)
InChIKeyHXZNUVKSKWBIBK-UHFFFAOYSA-N
XLogP1.92
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-3-pyridinyl)oxy]benzoic acid
CID 71564649
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585606
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
3-naphthalen-2-yloxybenzoic acid
CID 10587676
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585605
3-(2-bromo-4-methylphenoxy)benzoic acid
CID 63941894
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
3-[2-chloro-3-(trifluoromethyl)phenoxy]benzoic acid
CID 71326930
3-(1H-benzimidazol-2-yloxy)benzoic acid
CID 71564536
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
3-(2-ethylsulfonylphenoxy)benzoic acid
CID 61395540

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid?
The IUPAC name of 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid (CID 134103847) is 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid.
What is the SMILES notation for 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid?
The canonical SMILES for 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid is O=C(O)c1cccc(Oc2c[nH]c(=S)[nH]c2=O)c1.
What is the InChIKey of 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid?
The InChIKey is HXZNUVKSKWBIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c14-9-8(5-12-11(18)13-9)17-7-3-1-2-6(4-7)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,18).
What are the key properties of 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid?
3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid has a molecular weight of 264.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)oxy]benzoic acid is sourced from PubChem (CID 134103847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).