ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C16H18N4O5S — CID 168623470

IUPACethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(C)c(C)c([N+](=O)[O-])c2O)n1
InChIInChI=1S/C16H18N4O5S/c1-4-25-13(21)6-12-8-26-16(18-12)19-17-7-11-5-9(2)10(3)14(15(11)22)20(23)24/h5,7-8,22H,4,6H2,1-3H3,(H,18,19)
InChIKeyKSPUTKTUFBBWDG-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.93
Rot. Bonds7

About ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623470) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623470
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Nameethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(C)c(C)c([N+](=O)[O-])c2O)n1
InChIInChI=1S/C16H18N4O5S/c1-4-25-13(21)6-12-8-26-16(18-12)19-17-7-11-5-9(2)10(3)14(15(11)22)20(23)24/h5,7-8,22H,4,6H2,1-3H3,(H,18,19)
InChIKeyKSPUTKTUFBBWDG-UHFFFAOYSA-N
XLogP2.93
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

ethyl 2-[2-[2-[(2-hydroxy-3,6-dimethyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623502
ethyl 2-[2-[2-[(3,5-dichloro-2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622876
ethyl 2-[2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624045
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-[(2,3,4,5,6-pentamethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623365
ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623506
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
CID 168622919
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623740
ethyl 2-[2-[2-[(5-chloro-2-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625038
ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623470) is ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(C)c(C)c([N+](=O)[O-])c2O)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is KSPUTKTUFBBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-4-25-13(21)6-12-8-26-16(18-12)19-17-7-11-5-9(2)10(3)14(15(11)22)20(23)24/h5,7-8,22H,4,6H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 378.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).