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

C20H13NO3S — CID 137296031

IUPAC4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C20H13NO3S/c22-17-10-9-14(12-5-7-13(8-6-12)20(23)24)11-15(17)19-21-16-3-1-2-4-18(16)25-19/h1-11,22H,(H,23,24)
InChIKeyNPLLHVAJTPBTIF-UHFFFAOYSA-N
MW347.40 g/mol
LogP5.03
Rot. Bonds3

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

4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid (PubChem CID 137296031) has the molecular formula C20H13NO3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid
PubChem CID137296031
Molecular FormulaC20H13NO3S
Molecular Weight347.40 g/mol
Exact Mass347.06
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C20H13NO3S/c22-17-10-9-14(12-5-7-13(8-6-12)20(23)24)11-15(17)19-21-16-3-1-2-4-18(16)25-19/h1-11,22H,(H,23,24)
InChIKeyNPLLHVAJTPBTIF-UHFFFAOYSA-N
XLogP5.03
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.40
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid (CID 137296031) is 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid?
The InChIKey is NPLLHVAJTPBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO3S/c22-17-10-9-14(12-5-7-13(8-6-12)20(23)24)11-15(17)19-21-16-3-1-2-4-18(16)25-19/h1-11,22H,(H,23,24).
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid?
4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid has a molecular weight of 347.40 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 137296031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).