4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid

C16H14N4O3S — CID 66553064

IUPAC4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESNc1nc(Nc2ccc(C(=O)O)cc2)sc1C(O)c1cccnc1
InChIInChI=1S/C16H14N4O3S/c17-14-13(12(21)10-2-1-7-18-8-10)24-16(20-14)19-11-5-3-9(4-6-11)15(22)23/h1-8,12,21H,17H2,(H,19,20)(H,22,23)
InChIKeyAGQHRZSSBNXRDW-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.64
Rot. Bonds5

About 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid

4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 66553064) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID66553064
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESNc1nc(Nc2ccc(C(=O)O)cc2)sc1C(O)c1cccnc1
InChIInChI=1S/C16H14N4O3S/c17-14-13(12(21)10-2-1-7-18-8-10)24-16(20-14)19-11-5-3-9(4-6-11)15(22)23/h1-8,12,21H,17H2,(H,19,20)(H,22,23)
InChIKeyAGQHRZSSBNXRDW-UHFFFAOYSA-N
XLogP2.64
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid (CID 66553064) is 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid is Nc1nc(Nc2ccc(C(=O)O)cc2)sc1C(O)c1cccnc1.
What is the InChIKey of 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is AGQHRZSSBNXRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c17-14-13(12(21)10-2-1-7-18-8-10)24-16(20-14)19-11-5-3-9(4-6-11)15(22)23/h1-8,12,21H,17H2,(H,19,20)(H,22,23).
What are the key properties of 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[hydroxy(pyridin-3-yl)methyl]-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 66553064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).