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

C17H13FN4O2S — CID 168626774

IUPAC4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid
SMILESNc1csc(NN=Cc2ccccc2-c2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C17H13FN4O2S/c18-14-7-10(5-6-13(14)16(23)24)12-4-2-1-3-11(12)8-20-22-17-21-15(19)9-25-17/h1-9H,19H2,(H,21,22)(H,23,24)
InChIKeyXBIVFGQKKXYRNV-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.68
Rot. Bonds5

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

4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid (PubChem CID 168626774) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid
PubChem CID168626774
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid
SMILESNc1csc(NN=Cc2ccccc2-c2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C17H13FN4O2S/c18-14-7-10(5-6-13(14)16(23)24)12-4-2-1-3-11(12)8-20-22-17-21-15(19)9-25-17/h1-9H,19H2,(H,21,22)(H,23,24)
InChIKeyXBIVFGQKKXYRNV-UHFFFAOYSA-N
XLogP3.68
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
CID 168628165
2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid
CID 168623825
4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid
CID 168592803
2-[2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168617822
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-methoxybenzoic acid
CID 168626449
2-N-[(5-fluoronaphthalen-1-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628122
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-fluorophenol
CID 168625668
2-N-(naphthalen-1-ylmethylideneamino)-1,3-thiazole-2,4-diamine
CID 168625528
N-[[2-(3,4-dichlorophenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577753
2-N-[[2-(4-fluorophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626295
4-[2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenol
CID 168576801
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168625512

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid (CID 168626774) is 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid is Nc1csc(NN=Cc2ccccc2-c2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid?
The InChIKey is XBIVFGQKKXYRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c18-14-7-10(5-6-13(14)16(23)24)12-4-2-1-3-11(12)8-20-22-17-21-15(19)9-25-17/h1-9H,19H2,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid?
4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 356.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 168626774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).