ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

C14H15N3O2S — CID 5346416

IUPACethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIInChI=1S/C14H15N3O2S/c1-3-19-13(18)12-10(2)16-14(20-12)17-15-9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,17)/b15-9+
InChIKeyQBCSKDDXCWSUIG-OQLLNIDSSA-N
MW289.36 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5346416) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5346416
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Nameethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIInChI=1S/C14H15N3O2S/c1-3-19-13(18)12-10(2)16-14(20-12)17-15-9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,17)/b15-9+
InChIKeyQBCSKDDXCWSUIG-OQLLNIDSSA-N
XLogP3.07
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate
CID 752042
4-[(4,5-Dimethyl-thiazol-2-yl)-hydrazonomethyl]-benzoic acid methyl ester
CID 5341566
methyl 4-methyl-2-{(2E)-2-[4-(propan-2-yl)benzylidene]hydrazinyl}-1,3-thiazole-5-carboxylate
CID 9569172
2-[N'-(4-Dimethylamino-benzylidene)-hydrazino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 9582640
ethyl 2-((2E)-3-phenylprop-2-enoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 681702
4-Methylbenzaldehyde (5-acetyl-4-methyl-1,3-thiazol-2-yl)hydrazone
CID 5943631
Ethyl 4-methyl-2-[2-(3-methylbenzylidene)hydrazino]-1,3-thiazole-5-carboxylate
CID 9582542
Ethyl 4-methyl-2-{[(4-methylphenyl)sulfonyl]amino}-1,3-thiazole-5-carboxylate
CID 742836
Ethyl 4-methyl-2-[2-(4-methylphenyl)sulfonylhydrazinyl]-1,3-thiazole-5-carboxylate
CID 49844860
ethyl 2-[(2E)-2-[(3-hydroxyphenyl)methylene]hydrazino]-4-methyl-thiazole-5-carboxylate
CID 5346429
(E)-ethyl 2-(2-(2-benzylidenehydrazinyl)thiazol-4-yl)acetate
CID 9633449
ethyl 2-[(2E)-2-[(2-hydroxyphenyl)methylene]hydrazino]-4-methyl-thiazole-5-carboxylate
CID 135492155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5346416) is ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QBCSKDDXCWSUIG-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-19-13(18)12-10(2)16-14(20-12)17-15-9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,17)/b15-9+.
What are the key properties of ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5346416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).