3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid

C18H14FN3O2S — CID 168618049

IUPAC3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
SMILESCc1csc(NN=Cc2ccc(-c3ccc(C(=O)O)cc3F)cc2)n1
InChIInChI=1S/C18H14FN3O2S/c1-11-10-25-18(21-11)22-20-9-12-2-4-13(5-3-12)15-7-6-14(17(23)24)8-16(15)19/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyKLRSOGDNEVRPHY-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.40
Rot. Bonds5

About 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid

3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid (PubChem CID 168618049) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
PubChem CID168618049
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
SMILESCc1csc(NN=Cc2ccc(-c3ccc(C(=O)O)cc3F)cc2)n1
InChIInChI=1S/C18H14FN3O2S/c1-11-10-25-18(21-11)22-20-9-12-2-4-13(5-3-12)15-7-6-14(17(23)24)8-16(15)19/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyKLRSOGDNEVRPHY-UHFFFAOYSA-N
XLogP4.40
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid (CID 168618049) is 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid is Cc1csc(NN=Cc2ccc(-c3ccc(C(=O)O)cc3F)cc2)n1.
What is the InChIKey of 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
The InChIKey is KLRSOGDNEVRPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-11-10-25-18(21-11)22-20-9-12-2-4-13(5-3-12)15-7-6-14(17(23)24)8-16(15)19/h2-10H,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid?
3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid is sourced from PubChem (CID 168618049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).