ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate

C12H18N6O4S2 — CID 157368989

IUPACethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NN.CCOC(=O)c1ncsc1NN
InChIInChI=1S/2C6H9N3O2S/c2*1-2-11-6(10)4-5(9-7)12-3-8-4/h2*3,9H,2,7H2,1H3
InChIKeyBJNJEYVFUXUGGI-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.21
Rot. Bonds6

About ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate

ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate (PubChem CID 157368989) has the molecular formula C12H18N6O4S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate
PubChem CID157368989
Molecular FormulaC12H18N6O4S2
Molecular Weight374.45 g/mol
Exact Mass374.08
IUPAC Nameethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NN.CCOC(=O)c1ncsc1NN
InChIInChI=1S/2C6H9N3O2S/c2*1-2-11-6(10)4-5(9-7)12-3-8-4/h2*3,9H,2,7H2,1H3
InChIKeyBJNJEYVFUXUGGI-UHFFFAOYSA-N
XLogP1.21
TPSA154.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate (CID 157368989) is ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1NN.CCOC(=O)c1ncsc1NN.
What is the InChIKey of ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate?
The InChIKey is BJNJEYVFUXUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9N3O2S/c2*1-2-11-6(10)4-5(9-7)12-3-8-4/h2*3,9H,2,7H2,1H3.
What are the key properties of ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate?
ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate has a molecular weight of 374.45 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 157368989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).