methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate

C15H13N3O4S — CID 133240887

IUPACmethyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cccs2)cc1
InChIInChI=1S/C15H13N3O4S/c1-22-15(21)10-4-6-11(7-5-10)17-13(19)14(20)18-16-9-12-3-2-8-23-12/h2-9H,1H3,(H,17,19)(H,18,20)/b16-9-
InChIKeyDVZYNQSTXXINRD-SXGWCWSVSA-N
MW331.35 g/mol
LogP1.62
Rot. Bonds4

About methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate

methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate (PubChem CID 133240887) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate
PubChem CID133240887
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Namemethyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cccs2)cc1
InChIInChI=1S/C15H13N3O4S/c1-22-15(21)10-4-6-11(7-5-10)17-13(19)14(20)18-16-9-12-3-2-8-23-12/h2-9H,1H3,(H,17,19)(H,18,20)/b16-9-
InChIKeyDVZYNQSTXXINRD-SXGWCWSVSA-N
XLogP1.62
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-N'-(thiophen-2-ylmethylideneamino)oxamide
CID 3859686
N'-(thiophen-2-ylmethylideneamino)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 4050044
methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240897
N-(2-methoxyethyl)-N'-(thiophen-2-ylmethylideneamino)oxamide
CID 3105093
N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]oxamide
CID 5333361
N'-(thiophen-2-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 2244375
N-(2-fluorophenyl)-N'-(thiophen-2-ylmethylideneamino)oxamide
CID 3639139
methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240896
4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5413555
N-naphthalen-1-yl-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide
CID 5373375
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2892447
4-methoxy-N-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide
CID 7976856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate (CID 133240887) is methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cccs2)cc1.
What is the InChIKey of methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate?
The InChIKey is DVZYNQSTXXINRD-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-22-15(21)10-4-6-11(7-5-10)17-13(19)14(20)18-16-9-12-3-2-8-23-12/h2-9H,1H3,(H,17,19)(H,18,20)/b16-9-.
What are the key properties of methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate?
methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate has a molecular weight of 331.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate is sourced from PubChem (CID 133240887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).