1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

C14H14N4O5S — CID 136732910

IUPAC1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCOc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H14N4O5S/c1-7-13(8(2)19)24-14(16-7)17-15-6-9-4-10(18(21)22)12(20)11(5-9)23-3/h4-6,20H,1-3H3,(H,16,17)/b15-6+
InChIKeyGXYUUHTWRXGDKS-GIDUJCDVSA-N
MW350.36 g/mol
LogP2.72
Rot. Bonds6

About 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 136732910) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID136732910
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Name1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCOc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H14N4O5S/c1-7-13(8(2)19)24-14(16-7)17-15-6-9-4-10(18(21)22)12(20)11(5-9)23-3/h4-6,20H,1-3H3,(H,16,17)/b15-6+
InChIKeyGXYUUHTWRXGDKS-GIDUJCDVSA-N
XLogP2.72
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 ≤ 52.72
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 2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781617
2-methoxy-4-[(Z)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136926626
ethyl 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40573895
2-methoxy-4-[(Z)-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 136781721
ethyl 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 136733439
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135608137
1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
CID 2848587
4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135702223
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110531698
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
4-[(Z)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135593942

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 136732910) is 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is COc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is GXYUUHTWRXGDKS-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-7-13(8(2)19)24-14(16-7)17-15-6-9-4-10(18(21)22)12(20)11(5-9)23-3/h4-6,20H,1-3H3,(H,16,17)/b15-6+.
What are the key properties of 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 350.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 136732910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).