benzoic acid;1,2-benzothiazol-3-one

C14H11NO3S — CID 90353828

IUPACbenzoic acid;1,2-benzothiazol-3-one
SMILESO=C(O)c1ccccc1.O=c1[nH]sc2ccccc12
InChIInChI=1S/C7H5NOS.C7H6O2/c9-7-5-3-1-2-4-6(5)10-8-7;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,8,9);1-5H,(H,8,9)
InChIKeyQFKWHGYQVJKBLN-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.97
Rot. Bonds1

About benzoic acid;1,2-benzothiazol-3-one

benzoic acid;1,2-benzothiazol-3-one (PubChem CID 90353828) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is benzoic acid;1,2-benzothiazol-3-one.

Molecular Properties

Compound Namebenzoic acid;1,2-benzothiazol-3-one
PubChem CID90353828
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Namebenzoic acid;1,2-benzothiazol-3-one
SMILESO=C(O)c1ccccc1.O=c1[nH]sc2ccccc12
InChIInChI=1S/C7H5NOS.C7H6O2/c9-7-5-3-1-2-4-6(5)10-8-7;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,8,9);1-5H,(H,8,9)
InChIKeyQFKWHGYQVJKBLN-UHFFFAOYSA-N
XLogP2.97
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;1,2-benzothiazol-3-one?
The IUPAC name of benzoic acid;1,2-benzothiazol-3-one (CID 90353828) is benzoic acid;1,2-benzothiazol-3-one.
What is the SMILES notation for benzoic acid;1,2-benzothiazol-3-one?
The canonical SMILES for benzoic acid;1,2-benzothiazol-3-one is O=C(O)c1ccccc1.O=c1[nH]sc2ccccc12.
What is the InChIKey of benzoic acid;1,2-benzothiazol-3-one?
The InChIKey is QFKWHGYQVJKBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS.C7H6O2/c9-7-5-3-1-2-4-6(5)10-8-7;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,8,9);1-5H,(H,8,9).
What are the key properties of benzoic acid;1,2-benzothiazol-3-one?
benzoic acid;1,2-benzothiazol-3-one has a molecular weight of 273.31 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1,2-benzothiazol-3-one is sourced from PubChem (CID 90353828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).