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

C18H20N4O7S — CID 168623364

IUPAC4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(OCCCC(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C18H20N4O7S/c1-2-28-17(25)9-13-11-30-18(20-13)21-19-10-12-8-14(5-6-15(12)22(26)27)29-7-3-4-16(23)24/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyLTHDYJXMORQJML-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.85
Rot. Bonds12

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

4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid (PubChem CID 168623364) has the molecular formula C18H20N4O7S and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
PubChem CID168623364
Molecular FormulaC18H20N4O7S
Molecular Weight436.45 g/mol
Exact Mass436.11
IUPAC Name4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(OCCCC(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C18H20N4O7S/c1-2-28-17(25)9-13-11-30-18(20-13)21-19-10-12-8-14(5-6-15(12)22(26)27)29-7-3-4-16(23)24/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyLTHDYJXMORQJML-UHFFFAOYSA-N
XLogP2.85
TPSA153.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
CID 168626304
2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
CID 168622919
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[2-[(4-ethoxy-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623802
ethyl 2-[2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624045
ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622959
ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531178
ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623078
ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624158
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 136781750
ethyl 2-[2-[2-[(3,5-dichloro-2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622876
ethyl 2-[2-[2-[(2-hydroxy-3,6-dimethyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623502

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid (CID 168623364) is 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid is CCOC(=O)Cc1csc(NN=Cc2cc(OCCCC(=O)O)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid?
The InChIKey is LTHDYJXMORQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O7S/c1-2-28-17(25)9-13-11-30-18(20-13)21-19-10-12-8-14(5-6-15(12)22(26)27)29-7-3-4-16(23)24/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid?
4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid has a molecular weight of 436.45 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid is sourced from PubChem (CID 168623364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).