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

C20H14N2O2S — CID 7328979

IUPAC3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc4ccccc4c3)cs2)c1
InChIInChI=1S/C20H14N2O2S/c23-19(24)16-6-3-7-17(11-16)21-20-22-18(12-25-20)15-9-8-13-4-1-2-5-14(13)10-15/h1-12H,(H,21,22)(H,23,24)
InChIKeyHBMQPEASWNXLLA-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.41
Rot. Bonds4

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

3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid (PubChem CID 7328979) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
PubChem CID7328979
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc4ccccc4c3)cs2)c1
InChIInChI=1S/C20H14N2O2S/c23-19(24)16-6-3-7-17(11-16)21-20-22-18(12-25-20)15-9-8-13-4-1-2-5-14(13)10-15/h1-12H,(H,21,22)(H,23,24)
InChIKeyHBMQPEASWNXLLA-UHFFFAOYSA-N
XLogP5.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid (CID 7328979) is 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3ccc4ccccc4c3)cs2)c1.
What is the InChIKey of 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The InChIKey is HBMQPEASWNXLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c23-19(24)16-6-3-7-17(11-16)21-20-22-18(12-25-20)15-9-8-13-4-1-2-5-14(13)10-15/h1-12H,(H,21,22)(H,23,24).
What are the key properties of 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid?
3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid has a molecular weight of 346.41 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 7328979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).