methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate

C14H14N4O3S — CID 110337942

IUPACmethyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)Cc2csc(N)n2)cc1
InChIInChI=1S/C14H14N4O3S/c1-21-13(20)10-4-2-9(3-5-10)7-16-18-12(19)6-11-8-22-14(15)17-11/h2-5,7-8H,6H2,1H3,(H2,15,17)(H,18,19)/b16-7+
InChIKeyHFCDOGHCFYAJHZ-FRKPEAEDSA-N
MW318.36 g/mol
LogP1.20
Rot. Bonds5

About methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 110337942) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate
PubChem CID110337942
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Namemethyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)Cc2csc(N)n2)cc1
InChIInChI=1S/C14H14N4O3S/c1-21-13(20)10-4-2-9(3-5-10)7-16-18-12(19)6-11-8-22-14(15)17-11/h2-5,7-8H,6H2,1H3,(H2,15,17)(H,18,19)/b16-7+
InChIKeyHFCDOGHCFYAJHZ-FRKPEAEDSA-N
XLogP1.20
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 110337317
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338738
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 110337161
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 110339962
N-[(4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4007901
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-(2-methylsulfanylthiophen-3-yl)methylideneamino]acetamide
CID 6284233
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide
CID 6272239
methyl 4-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]benzoate
CID 5393689
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(2-butoxyphenyl)methylideneamino]acetamide
CID 110338471
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 96890236
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338974
2-(2-amino-1,3-thiazol-4-yl)-N-[[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 110337026

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate (CID 110337942) is methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)Cc2csc(N)n2)cc1.
What is the InChIKey of methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is HFCDOGHCFYAJHZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-21-13(20)10-4-2-9(3-5-10)7-16-18-12(19)6-11-8-22-14(15)17-11/h2-5,7-8H,6H2,1H3,(H2,15,17)(H,18,19)/b16-7+.
What are the key properties of methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 318.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 110337942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).