4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid

C15H11NO2S2 — CID 694809

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11NO2S2/c17-14(18)11-7-5-10(6-8-11)9-19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18)
InChIKeyXAZGUJUGDDLSEK-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.29
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid

4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 694809) has the molecular formula C15H11NO2S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID694809
Molecular FormulaC15H11NO2S2
Molecular Weight301.39 g/mol
Exact Mass301.02
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11NO2S2/c17-14(18)11-7-5-10(6-8-11)9-19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18)
InChIKeyXAZGUJUGDDLSEK-UHFFFAOYSA-N
XLogP4.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid (CID 694809) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is XAZGUJUGDDLSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S2/c17-14(18)11-7-5-10(6-8-11)9-19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 301.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 694809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).