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

C14H15N5O5S — CID 168626304

IUPAC4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
SMILESNc1csc(NN=Cc2cc(OCCCC(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H15N5O5S/c15-12-8-25-14(17-12)18-16-7-9-6-10(3-4-11(9)19(22)23)24-5-1-2-13(20)21/h3-4,6-8H,1-2,5,15H2,(H,17,18)(H,20,21)
InChIKeyVWJKGIJTHRURLR-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.32
Rot. Bonds9

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

4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid (PubChem CID 168626304) has the molecular formula C14H15N5O5S and a molecular weight of 365.37 g/mol. Its IUPAC name is 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
PubChem CID168626304
Molecular FormulaC14H15N5O5S
Molecular Weight365.37 g/mol
Exact Mass365.08
IUPAC Name4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
SMILESNc1csc(NN=Cc2cc(OCCCC(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H15N5O5S/c15-12-8-25-14(17-12)18-16-7-9-6-10(3-4-11(9)19(22)23)24-5-1-2-13(20)21/h3-4,6-8H,1-2,5,15H2,(H,17,18)(H,20,21)
InChIKeyVWJKGIJTHRURLR-UHFFFAOYSA-N
XLogP2.32
TPSA152.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
CID 168623364
2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627847
3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 168625605
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-methoxy-6-nitrophenol
CID 168626377
2-N-[(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627064
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-methoxybenzoic acid
CID 168626449
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[(2,6-dichloro-3-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625690
N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide
CID 168628252
4-[4-nitro-3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoic acid
CID 168573979
2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627613
ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate
CID 162787788

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid (CID 168626304) is 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid is Nc1csc(NN=Cc2cc(OCCCC(=O)O)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid?
The InChIKey is VWJKGIJTHRURLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5S/c15-12-8-25-14(17-12)18-16-7-9-6-10(3-4-11(9)19(22)23)24-5-1-2-13(20)21/h3-4,6-8H,1-2,5,15H2,(H,17,18)(H,20,21).
What are the key properties of 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid?
4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid has a molecular weight of 365.37 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid is sourced from PubChem (CID 168626304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).