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

C16H16N4O7S — CID 168622919

IUPAC2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2OCC(=O)O)n1
InChIInChI=1S/C16H16N4O7S/c1-2-26-15(23)6-11-9-28-16(18-11)19-17-7-10-5-12(20(24)25)3-4-13(10)27-8-14(21)22/h3-5,7,9H,2,6,8H2,1H3,(H,18,19)(H,21,22)
InChIKeyOHBLWSRPCJAIMK-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.07
Rot. Bonds10

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

2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid (PubChem CID 168622919) has the molecular formula C16H16N4O7S and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
PubChem CID168622919
Molecular FormulaC16H16N4O7S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
SMILESCCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2OCC(=O)O)n1
InChIInChI=1S/C16H16N4O7S/c1-2-26-15(23)6-11-9-28-16(18-11)19-17-7-10-5-12(20(24)25)3-4-13(10)27-8-14(21)22/h3-5,7,9H,2,6,8H2,1H3,(H,18,19)(H,21,22)
InChIKeyOHBLWSRPCJAIMK-UHFFFAOYSA-N
XLogP2.07
TPSA153.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623740
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 168624712
ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625106
ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168623746
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624200
ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623553
4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
CID 168623364
ethyl 2-[2-[2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622889
ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622959
ethyl 2-[2-[2-[(3,5-dichloro-2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622876
ethyl 2-[2-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625126

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid?
The IUPAC name of 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid (CID 168622919) is 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid is CCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2OCC(=O)O)n1.
What is the InChIKey of 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid?
The InChIKey is OHBLWSRPCJAIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O7S/c1-2-26-15(23)6-11-9-28-16(18-11)19-17-7-10-5-12(20(24)25)3-4-13(10)27-8-14(21)22/h3-5,7,9H,2,6,8H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid?
2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid has a molecular weight of 408.39 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid is sourced from PubChem (CID 168622919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).