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

C14H14N4O5S — CID 136822069

IUPACmethyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCc1nc(N/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc1C(=O)OC
InChIInChI=1S/C14H14N4O5S/c1-3-9-12(13(20)23-2)24-14(16-9)17-15-7-8-4-5-11(19)10(6-8)18(21)22/h4-7,19H,3H2,1-2H3,(H,16,17)/b15-7-
InChIKeyOUJZXHOTZMKFMT-CHHVJCJISA-N
MW350.36 g/mol
LogP2.55
Rot. Bonds6

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

methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (PubChem CID 136822069) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
PubChem CID136822069
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Namemethyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCc1nc(N/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc1C(=O)OC
InChIInChI=1S/C14H14N4O5S/c1-3-9-12(13(20)23-2)24-14(16-9)17-15-7-8-4-5-11(19)10(6-8)18(21)22/h4-7,19H,3H2,1-2H3,(H,16,17)/b15-7-
InChIKeyOUJZXHOTZMKFMT-CHHVJCJISA-N
XLogP2.55
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

methyl 4-ethyl-2-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110538274
4-[(Z)-[(4-ethyl-5-methoxycarbonyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 110536941
methyl 4-ethyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110539054
methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110530970
ethyl 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40573895
methyl 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110533959
methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 110530981
methyl 2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781617
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
2-nitro-4-[(E)-(1,3-thiazol-2-ylhydrazinylidene)methyl]phenol
CID 135570869
methyl 4-ethyl-2-[(2Z)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110530398
4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135583629

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (CID 136822069) is methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is CCc1nc(N/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is OUJZXHOTZMKFMT-CHHVJCJISA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-3-9-12(13(20)23-2)24-14(16-9)17-15-7-8-4-5-11(19)10(6-8)18(21)22/h4-7,19H,3H2,1-2H3,(H,16,17)/b15-7-.
What are the key properties of methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 136822069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).