4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid

C14H14N2O2S — CID 673346

IUPAC4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C14H14N2O2S/c17-13(18)9-5-7-10(8-6-9)15-14-16-11-3-1-2-4-12(11)19-14/h5-8H,1-4H2,(H,15,16)(H,17,18)
InChIKeyOWXOOCFOFGNJHO-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.46
Rot. Bonds3

About 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid

4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid (PubChem CID 673346) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
PubChem CID673346
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C14H14N2O2S/c17-13(18)9-5-7-10(8-6-9)15-14-16-11-3-1-2-4-12(11)19-14/h5-8H,1-4H2,(H,15,16)(H,17,18)
InChIKeyOWXOOCFOFGNJHO-UHFFFAOYSA-N
XLogP3.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid (CID 673346) is 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid is O=C(O)c1ccc(Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid?
The InChIKey is OWXOOCFOFGNJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-13(18)9-5-7-10(8-6-9)15-14-16-11-3-1-2-4-12(11)19-14/h5-8H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid?
4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid has a molecular weight of 274.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid is sourced from PubChem (CID 673346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).