4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid

C15H11NO4S — CID 143603271

IUPAC4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccccc3S2=O)cc1
InChIInChI=1S/C15H11NO4S/c17-14-12-3-1-2-4-13(12)21(20)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeyJICXCAYNQNBZTI-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.06
Rot. Bonds3

About 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid

4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (PubChem CID 143603271) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
PubChem CID143603271
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccccc3S2=O)cc1
InChIInChI=1S/C15H11NO4S/c17-14-12-3-1-2-4-13(12)21(20)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeyJICXCAYNQNBZTI-UHFFFAOYSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (CID 143603271) is 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccccc3S2=O)cc1.
What is the InChIKey of 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The InChIKey is JICXCAYNQNBZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-14-12-3-1-2-4-13(12)21(20)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19).
What are the key properties of 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid has a molecular weight of 301.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 143603271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).