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

C19H13N3O2S2 — CID 59429792

IUPAC3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3cc(-c4ccccn4)cs3)cs2)c1
InChIInChI=1S/C19H13N3O2S2/c23-18(24)12-4-3-5-14(8-12)21-19-22-16(11-26-19)17-9-13(10-25-17)15-6-1-2-7-20-15/h1-11H,(H,21,22)(H,23,24)
InChIKeyIBLKXMNQYBOJFU-UHFFFAOYSA-N
MW379.47 g/mol
LogP5.38
Rot. Bonds5

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

3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 59429792) has the molecular formula C19H13N3O2S2 and a molecular weight of 379.47 g/mol. Its IUPAC name is 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID59429792
Molecular FormulaC19H13N3O2S2
Molecular Weight379.47 g/mol
Exact Mass379.04
IUPAC Name3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3cc(-c4ccccn4)cs3)cs2)c1
InChIInChI=1S/C19H13N3O2S2/c23-18(24)12-4-3-5-14(8-12)21-19-22-16(11-26-19)17-9-13(10-25-17)15-6-1-2-7-20-15/h1-11H,(H,21,22)(H,23,24)
InChIKeyIBLKXMNQYBOJFU-UHFFFAOYSA-N
XLogP5.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 59429792) is 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3cc(-c4ccccn4)cs3)cs2)c1.
What is the InChIKey of 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is IBLKXMNQYBOJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S2/c23-18(24)12-4-3-5-14(8-12)21-19-22-16(11-26-19)17-9-13(10-25-17)15-6-1-2-7-20-15/h1-11H,(H,21,22)(H,23,24).
What are the key properties of 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 379.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 59429792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).