methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate

C20H18N4O5S — CID 110530970

IUPACmethyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(/C=N\Nc2nc(-c3ccccc3)c(C(=O)OC)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O5S/c1-3-29-16-10-9-13(11-15(16)24(26)27)12-21-23-20-22-17(14-7-5-4-6-8-14)18(30-20)19(25)28-2/h4-12H,3H2,1-2H3,(H,22,23)/b21-12-
InChIKeyKXJIOTXQSJBNSX-MTJSOVHGSA-N
MW426.45 g/mol
LogP4.35
Rot. Bonds8

About methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate

methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 110530970) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID110530970
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Namemethyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(/C=N\Nc2nc(-c3ccccc3)c(C(=O)OC)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O5S/c1-3-29-16-10-9-13(11-15(16)24(26)27)12-21-23-20-22-17(14-7-5-4-6-8-14)18(30-20)19(25)28-2/h4-12H,3H2,1-2H3,(H,22,23)/b21-12-
InChIKeyKXJIOTXQSJBNSX-MTJSOVHGSA-N
XLogP4.35
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Launch Full Analysis

Related Compounds

methyl 2-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110531033
methyl 2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781617
methyl 2-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110533491
methyl 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110529867
ethyl 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40573895
methyl 2-[(2Z)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110534591
methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 136822069
methyl 2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110532642
methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781642
2-methoxy-4-[(Z)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136926626
N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110530952
methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110531487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 110530970) is methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate is CCOc1ccc(/C=N\Nc2nc(-c3ccccc3)c(C(=O)OC)s2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KXJIOTXQSJBNSX-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-3-29-16-10-9-13(11-15(16)24(26)27)12-21-23-20-22-17(14-7-5-4-6-8-14)18(30-20)19(25)28-2/h4-12H,3H2,1-2H3,(H,22,23)/b21-12-.
What are the key properties of methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110530970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).