ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate

C13H12N4O4S — CID 162787788

IUPACethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NN=Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O4S/c1-2-21-12(18)10-8-22-13(15-10)16-14-7-9-5-3-4-6-11(9)17(19)20/h3-8H,2H2,1H3,(H,15,16)
InChIKeyDFCUYNITLOXGCQ-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate (PubChem CID 162787788) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate
PubChem CID162787788
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Nameethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NN=Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O4S/c1-2-21-12(18)10-8-22-13(15-10)16-14-7-9-5-3-4-6-11(9)17(19)20/h3-8H,2H2,1H3,(H,15,16)
InChIKeyDFCUYNITLOXGCQ-UHFFFAOYSA-N
XLogP2.67
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
CID 168628165
4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
CID 168623364
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 4057416
2-(2-methyl-1,3-thiazol-4-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6069223
ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625125
ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 6534008
ethyl 2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168627585
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623819
N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618863
3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 168625605

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate (CID 162787788) is ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NN=Cc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DFCUYNITLOXGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-2-21-12(18)10-8-22-13(15-10)16-14-7-9-5-3-4-6-11(9)17(19)20/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162787788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).