4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid

C13H14FN3O2S — CID 163471178

IUPAC4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid
SMILESCNCCNc1nc(-c2ccc(C(=O)O)cc2)c(F)s1
InChIInChI=1S/C13H14FN3O2S/c1-15-6-7-16-13-17-10(11(14)20-13)8-2-4-9(5-3-8)12(18)19/h2-5,15H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBWQSKIONLRHKND-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.28
Rot. Bonds6

About 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid

4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 163471178) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid
PubChem CID163471178
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid
SMILESCNCCNc1nc(-c2ccc(C(=O)O)cc2)c(F)s1
InChIInChI=1S/C13H14FN3O2S/c1-15-6-7-16-13-17-10(11(14)20-13)8-2-4-9(5-3-8)12(18)19/h2-5,15H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBWQSKIONLRHKND-UHFFFAOYSA-N
XLogP2.28
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid (CID 163471178) is 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid is CNCCNc1nc(-c2ccc(C(=O)O)cc2)c(F)s1.
What is the InChIKey of 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is BWQSKIONLRHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-15-6-7-16-13-17-10(11(14)20-13)8-2-4-9(5-3-8)12(18)19/h2-5,15H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid?
4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[2-(methylamino)ethylamino]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 163471178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).